5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate

C140H186B2O22S6 — CID 159148831

IUPAC5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate
SMILESC=C(C)C(=O)OCCCCC(O)CO.CC(C)(SC(=S)c1ccccc1)c1ccccc1.CC(CC(SC(=S)c1ccccc1)c1ccccc1)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO.CCCCOC(=O)CCSC(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO)c1ccccc1.CCCCOC(=O)CCSC(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC1COB(c2ccccc2)O1)c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C40H53BO6S.C34H50O6S.C34H42O4S2.C16H16S2.C10H18O4.C6H7BO2/c1-5-6-26-44-37(42)25-28-48-36(32-18-10-7-11-19-32)29-40(4,31-39(2,3)33-20-12-8-13-21-33)38(43)45-27-17-16-24-35-30-46-41(47-35)34-22-14-9-15-23-34;1-5-6-21-39-31(37)20-23-41-30(27-15-9-7-10-16-27)24-34(4,26-33(2,3)28-17-11-8-12-18-28)32(38)40-22-14-13-19-29(36)25-35;1-33(2,28-19-11-6-12-20-28)25-34(3,32(37)38-22-14-13-21-29(36)24-35)23-30(26-15-7-4-8-16-26)40-31(39)27-17-9-5-10-18-27;1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13;1-8(2)10(13)14-6-4-3-5-9(12)7-11;8-7(9)6-4-2-1-3-5-6/h7-15,18-23,35-36H,5-6,16-17,24-31H2,1-4H3;7-12,15-18,29-30,35-36H,5-6,13-14,19-26H2,1-4H3;4-12,15-20,29-30,35-36H,13-14,21-25H2,1-3H3;3-12H,1-2H3;9,11-12H,1,3-7H2,2H3;1-5,8-9H
InChIKeyKJAFGUNXMKXSQZ-UHFFFAOYSA-N
MW2435.03 g/mol
LogP28.20
Rot. Bonds66

About 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate

5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate (PubChem CID 159148831) has the molecular formula C140H186B2O22S6 and a molecular weight of 2435.03 g/mol. Its IUPAC name is 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate.

Molecular Properties

Compound Name5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate
PubChem CID159148831
Molecular FormulaC140H186B2O22S6
Molecular Weight2435.03 g/mol
Exact Mass2433.19
IUPAC Name5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate
SMILESC=C(C)C(=O)OCCCCC(O)CO.CC(C)(SC(=S)c1ccccc1)c1ccccc1.CC(CC(SC(=S)c1ccccc1)c1ccccc1)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO.CCCCOC(=O)CCSC(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO)c1ccccc1.CCCCOC(=O)CCSC(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC1COB(c2ccccc2)O1)c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C40H53BO6S.C34H50O6S.C34H42O4S2.C16H16S2.C10H18O4.C6H7BO2/c1-5-6-26-44-37(42)25-28-48-36(32-18-10-7-11-19-32)29-40(4,31-39(2,3)33-20-12-8-13-21-33)38(43)45-27-17-16-24-35-30-46-41(47-35)34-22-14-9-15-23-34;1-5-6-21-39-31(37)20-23-41-30(27-15-9-7-10-16-27)24-34(4,26-33(2,3)28-17-11-8-12-18-28)32(38)40-22-14-13-19-29(36)25-35;1-33(2,28-19-11-6-12-20-28)25-34(3,32(37)38-22-14-13-21-29(36)24-35)23-30(26-15-7-4-8-16-26)40-31(39)27-17-9-5-10-18-27;1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13;1-8(2)10(13)14-6-4-3-5-9(12)7-11;8-7(9)6-4-2-1-3-5-6/h7-15,18-23,35-36H,5-6,16-17,24-31H2,1-4H3;7-12,15-18,29-30,35-36H,5-6,13-14,19-26H2,1-4H3;4-12,15-20,29-30,35-36H,13-14,21-25H2,1-3H3;3-12H,1-2H3;9,11-12H,1,3-7H2,2H3;1-5,8-9H
InChIKeyKJAFGUNXMKXSQZ-UHFFFAOYSA-N
XLogP28.20
TPSA338.10 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds66
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002435.03
LogP ≤ 528.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-(benzenecarbonothioylsulfanyl)-3-butoxycarbonyl-5-cyano-3,5-dimethylhexyl]phenyl]methyl 4-(4-decyl-1,3,2-dioxaborolan-2-yl)benzoate;1-O-butyl 5-O-[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylethyl] 4-(benzenecarbonothioylsulfanyl)-2-[4-cyano-2-[4-(7-ethyldodecoxycarbonyl)phenyl]-4-methylpentyl]-2-methylpentanedioate
CID 161048229
1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate
CID 126608950
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
CID 174989633
4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
CID 66643500
1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
CID 59536953
2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate
CID 155765053
butyl 3-(1-phenylethenylsulfanyl)propanoate
CID 25187721
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
CID 142295239

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate?
The IUPAC name of 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate (CID 159148831) is 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate.
What is the SMILES notation for 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate?
The canonical SMILES for 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate is C=C(C)C(=O)OCCCCC(O)CO.CC(C)(SC(=S)c1ccccc1)c1ccccc1.CC(CC(SC(=S)c1ccccc1)c1ccccc1)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO.CCCCOC(=O)CCSC(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO)c1ccccc1.CCCCOC(=O)CCSC(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC1COB(c2ccccc2)O1)c1ccccc1.OB(O)c1ccccc1.
What is the InChIKey of 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate?
The InChIKey is KJAFGUNXMKXSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53BO6S.C34H50O6S.C34H42O4S2.C16H16S2.C10H18O4.C6H7BO2/c1-5-6-26-44-37(42)25-28-48-36(32-18-10-7-11-19-32)29-40(4,31-39(2,3)33-20-12-8-13-21-33)38(43)45-27-17-16-24-35-30-46-41(47-35)34-22-14-9-15-23-34;1-5-6-21-39-31(37)20-23-41-30(27-15-9-7-10-16-27)24-34(4,26-33(2,3)28-17-11-8-12-18-28)32(38)40-22-14-13-19-29(36)25-35;1-33(2,28-19-11-6-12-20-28)25-34(3,32(37)38-22-14-13-21-29(36)24-35)23-30(26-15-7-4-8-16-26)40-31(39)27-17-9-5-10-18-27;1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13;1-8(2)10(13)14-6-4-3-5-9(12)7-11;8-7(9)6-4-2-1-3-5-6/h7-15,18-23,35-36H,5-6,16-17,24-31H2,1-4H3;7-12,15-18,29-30,35-36H,5-6,13-14,19-26H2,1-4H3;4-12,15-20,29-30,35-36H,13-14,21-25H2,1-3H3;3-12H,1-2H3;9,11-12H,1,3-7H2,2H3;1-5,8-9H.
What are the key properties of 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate?
5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate has a molecular weight of 2435.03 g/mol, XLogP of 28.20, 66 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate is sourced from PubChem (CID 159148831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).