[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

C30H48O4S6 — CID 87796229

IUPAC[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(C(SCCCC)C2CCC(C(SCCCC)C3SCC(COC(=O)C=C)S3)CC2)S1
InChIInChI=1S/C30H48O4S6/c1-5-9-15-35-27(29-37-19-23(39-29)17-33-25(31)7-3)21-11-13-22(14-12-21)28(36-16-10-6-2)30-38-20-24(40-30)18-34-26(32)8-4/h7-8,21-24,27-30H,3-6,9-20H2,1-2H3
InChIKeyZLPGLPQCRSRATA-UHFFFAOYSA-N
MW665.11 g/mol
LogP8.40
Rot. Bonds18

About [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (PubChem CID 87796229) has the molecular formula C30H48O4S6 and a molecular weight of 665.11 g/mol. Its IUPAC name is [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
PubChem CID87796229
Molecular FormulaC30H48O4S6
Molecular Weight665.11 g/mol
Exact Mass664.19
IUPAC Name[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(C(SCCCC)C2CCC(C(SCCCC)C3SCC(COC(=O)C=C)S3)CC2)S1
InChIInChI=1S/C30H48O4S6/c1-5-9-15-35-27(29-37-19-23(39-29)17-33-25(31)7-3)21-11-13-22(14-12-21)28(36-16-10-6-2)30-38-20-24(40-30)18-34-26(32)8-4/h7-8,21-24,27-30H,3-6,9-20H2,1-2H3
InChIKeyZLPGLPQCRSRATA-UHFFFAOYSA-N
XLogP8.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.11
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate with MolForge

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Related Compounds

[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 87796163
2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate
CID 170107981
[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602293
4-hydroxyoctyl prop-2-enoate
CID 142754995
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The IUPAC name of [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (CID 87796229) is [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The canonical SMILES for [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1CSC(C(SCCCC)C2CCC(C(SCCCC)C3SCC(COC(=O)C=C)S3)CC2)S1.
What is the InChIKey of [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The InChIKey is ZLPGLPQCRSRATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4S6/c1-5-9-15-35-27(29-37-19-23(39-29)17-33-25(31)7-3)21-11-13-22(14-12-21)28(36-16-10-6-2)30-38-20-24(40-30)18-34-26(32)8-4/h7-8,21-24,27-30H,3-6,9-20H2,1-2H3.
What are the key properties of [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate has a molecular weight of 665.11 g/mol, XLogP of 8.40, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 87796229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).