8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate

C16H30O2S3 — CID 6421427

IUPAC8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate
SMILESCSC1CSC(CCCCCCCCOC(C)=O)C1SC
InChIInChI=1S/C16H30O2S3/c1-13(17)18-11-9-7-5-4-6-8-10-14-16(20-3)15(19-2)12-21-14/h14-16H,4-12H2,1-3H3
InChIKeyKDCXOJCSIFJEEM-UHFFFAOYSA-N
MW350.62 g/mol
LogP4.86
Rot. Bonds11

About 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate

8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate (PubChem CID 6421427) has the molecular formula C16H30O2S3 and a molecular weight of 350.62 g/mol. Its IUPAC name is 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate.

Molecular Properties

Compound Name8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate
PubChem CID6421427
Molecular FormulaC16H30O2S3
Molecular Weight350.62 g/mol
Exact Mass350.14
IUPAC Name8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate
SMILESCSC1CSC(CCCCCCCCOC(C)=O)C1SC
InChIInChI=1S/C16H30O2S3/c1-13(17)18-11-9-7-5-4-6-8-10-14-16(20-3)15(19-2)12-21-14/h14-16H,4-12H2,1-3H3
InChIKeyKDCXOJCSIFJEEM-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate?
The IUPAC name of 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate (CID 6421427) is 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate.
What is the SMILES notation for 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate?
The canonical SMILES for 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate is CSC1CSC(CCCCCCCCOC(C)=O)C1SC.
What is the InChIKey of 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate?
The InChIKey is KDCXOJCSIFJEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S3/c1-13(17)18-11-9-7-5-4-6-8-10-14-16(20-3)15(19-2)12-21-14/h14-16H,4-12H2,1-3H3.
What are the key properties of 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate?
8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate has a molecular weight of 350.62 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,4-bis(methylsulfanyl)thiolan-2-yl]octyl acetate is sourced from PubChem (CID 6421427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).