1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one

C28H34OS2 — CID 101245223

IUPAC1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc2c(c1)sc1c3ccc(CCC[C@@H](C)CC)cc3sc21
InChIInChI=1S/C28H34OS2/c1-4-6-7-8-12-24(29)21-14-16-23-26(18-21)31-27-22-15-13-20(11-9-10-19(3)5-2)17-25(22)30-28(23)27/h13-19H,4-12H2,1-3H3/t19-/m0/s1
InChIKeyXQQJGWZHLOXOSZ-IBGZPJMESA-N
MW450.71 g/mol
LogP9.79
Rot. Bonds11

About 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one

1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one (PubChem CID 101245223) has the molecular formula C28H34OS2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one.

Molecular Properties

Compound Name1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one
PubChem CID101245223
Molecular FormulaC28H34OS2
Molecular Weight450.71 g/mol
Exact Mass450.21
IUPAC Name1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc2c(c1)sc1c3ccc(CCC[C@@H](C)CC)cc3sc21
InChIInChI=1S/C28H34OS2/c1-4-6-7-8-12-24(29)21-14-16-23-26(18-21)31-27-22-15-13-20(11-9-10-19(3)5-2)17-25(22)30-28(23)27/h13-19H,4-12H2,1-3H3/t19-/m0/s1
InChIKeyXQQJGWZHLOXOSZ-IBGZPJMESA-N
XLogP9.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one with MolForge

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Related Compounds

1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate
CID 14495517
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one?
The IUPAC name of 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one (CID 101245223) is 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one.
What is the SMILES notation for 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one?
The canonical SMILES for 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one is CCCCCCC(=O)c1ccc2c(c1)sc1c3ccc(CCC[C@@H](C)CC)cc3sc21.
What is the InChIKey of 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one?
The InChIKey is XQQJGWZHLOXOSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34OS2/c1-4-6-7-8-12-24(29)21-14-16-23-26(18-21)31-27-22-15-13-20(11-9-10-19(3)5-2)17-25(22)30-28(23)27/h13-19H,4-12H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one?
1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one has a molecular weight of 450.71 g/mol, XLogP of 9.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one is sourced from PubChem (CID 101245223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).