[1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate

C24H44O4S3 — CID 88572148

IUPAC[1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CSC)CSC(=O)SCCCCCC(C)=O
InChIInChI=1S/C24H44O4S3/c1-4-5-6-7-8-9-10-11-14-17-23(26)28-22(19-29-3)20-31-24(27)30-18-15-12-13-16-21(2)25/h22H,4-20H2,1-3H3
InChIKeyDHDGBGWWIJHRQG-UHFFFAOYSA-N
MW492.81 g/mol
LogP7.92
Rot. Bonds21

About [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate

[1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate (PubChem CID 88572148) has the molecular formula C24H44O4S3 and a molecular weight of 492.81 g/mol. Its IUPAC name is [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate
PubChem CID88572148
Molecular FormulaC24H44O4S3
Molecular Weight492.81 g/mol
Exact Mass492.24
IUPAC Name[1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CSC)CSC(=O)SCCCCCC(C)=O
InChIInChI=1S/C24H44O4S3/c1-4-5-6-7-8-9-10-11-14-17-23(26)28-22(19-29-3)20-31-24(27)30-18-15-12-13-16-21(2)25/h22H,4-20H2,1-3H3
InChIKeyDHDGBGWWIJHRQG-UHFFFAOYSA-N
XLogP7.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate?
The IUPAC name of [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate (CID 88572148) is [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate.
What is the SMILES notation for [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate?
The canonical SMILES for [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CSC)CSC(=O)SCCCCCC(C)=O.
What is the InChIKey of [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate?
The InChIKey is DHDGBGWWIJHRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4S3/c1-4-5-6-7-8-9-10-11-14-17-23(26)28-22(19-29-3)20-31-24(27)30-18-15-12-13-16-21(2)25/h22H,4-20H2,1-3H3.
What are the key properties of [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate?
[1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate has a molecular weight of 492.81 g/mol, XLogP of 7.92, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate is sourced from PubChem (CID 88572148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).