methyl 2-(trithiol-4-yl)heptanoate

C10H16O2S3 — CID 175313355

IUPACmethyl 2-(trithiol-4-yl)heptanoate
SMILESCCCCCC(C(=O)OC)C1=CSSS1
InChIInChI=1S/C10H16O2S3/c1-3-4-5-6-8(10(11)12-2)9-7-13-15-14-9/h7-8H,3-6H2,1-2H3
InChIKeyCNDORFWSAJCLGI-UHFFFAOYSA-N
MW264.44 g/mol
LogP4.24
Rot. Bonds6

About methyl 2-(trithiol-4-yl)heptanoate

methyl 2-(trithiol-4-yl)heptanoate (PubChem CID 175313355) has the molecular formula C10H16O2S3 and a molecular weight of 264.44 g/mol. Its IUPAC name is methyl 2-(trithiol-4-yl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(trithiol-4-yl)heptanoate
PubChem CID175313355
Molecular FormulaC10H16O2S3
Molecular Weight264.44 g/mol
Exact Mass264.03
IUPAC Namemethyl 2-(trithiol-4-yl)heptanoate
SMILESCCCCCC(C(=O)OC)C1=CSSS1
InChIInChI=1S/C10H16O2S3/c1-3-4-5-6-8(10(11)12-2)9-7-13-15-14-9/h7-8H,3-6H2,1-2H3
InChIKeyCNDORFWSAJCLGI-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trithiol-4-yl)heptanoate?
The IUPAC name of methyl 2-(trithiol-4-yl)heptanoate (CID 175313355) is methyl 2-(trithiol-4-yl)heptanoate.
What is the SMILES notation for methyl 2-(trithiol-4-yl)heptanoate?
The canonical SMILES for methyl 2-(trithiol-4-yl)heptanoate is CCCCCC(C(=O)OC)C1=CSSS1.
What is the InChIKey of methyl 2-(trithiol-4-yl)heptanoate?
The InChIKey is CNDORFWSAJCLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S3/c1-3-4-5-6-8(10(11)12-2)9-7-13-15-14-9/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(trithiol-4-yl)heptanoate?
methyl 2-(trithiol-4-yl)heptanoate has a molecular weight of 264.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trithiol-4-yl)heptanoate is sourced from PubChem (CID 175313355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).