tridecyl 3,3-bis(sulfanyl)propanoate

C16H32O2S2 — CID 123399536

IUPACtridecyl 3,3-bis(sulfanyl)propanoate
SMILESCCCCCCCCCCCCCOC(=O)CC(S)S
InChIInChI=1S/C16H32O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14-16(19)20/h16,19-20H,2-14H2,1H3
InChIKeyGXBVERLZLZBOOD-UHFFFAOYSA-N
MW320.56 g/mol
LogP5.42
Rot. Bonds14

About tridecyl 3,3-bis(sulfanyl)propanoate

tridecyl 3,3-bis(sulfanyl)propanoate (PubChem CID 123399536) has the molecular formula C16H32O2S2 and a molecular weight of 320.56 g/mol. Its IUPAC name is tridecyl 3,3-bis(sulfanyl)propanoate.

Molecular Properties

Compound Nametridecyl 3,3-bis(sulfanyl)propanoate
PubChem CID123399536
Molecular FormulaC16H32O2S2
Molecular Weight320.56 g/mol
Exact Mass320.18
IUPAC Nametridecyl 3,3-bis(sulfanyl)propanoate
SMILESCCCCCCCCCCCCCOC(=O)CC(S)S
InChIInChI=1S/C16H32O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14-16(19)20/h16,19-20H,2-14H2,1H3
InChIKeyGXBVERLZLZBOOD-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-sulfanylpentanoate
CID 57122382
nonyl 3-methylbutanoate
CID 5463914
pentyl 4,4-bis(sulfanyl)butanoate
CID 57234757
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
CID 5483976
CID 5483976
triacontyl 2-sulfanylacetate
CID 54050148
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215

Frequently Asked Questions

What is the IUPAC name of tridecyl 3,3-bis(sulfanyl)propanoate?
The IUPAC name of tridecyl 3,3-bis(sulfanyl)propanoate (CID 123399536) is tridecyl 3,3-bis(sulfanyl)propanoate.
What is the SMILES notation for tridecyl 3,3-bis(sulfanyl)propanoate?
The canonical SMILES for tridecyl 3,3-bis(sulfanyl)propanoate is CCCCCCCCCCCCCOC(=O)CC(S)S.
What is the InChIKey of tridecyl 3,3-bis(sulfanyl)propanoate?
The InChIKey is GXBVERLZLZBOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14-16(19)20/h16,19-20H,2-14H2,1H3.
What are the key properties of tridecyl 3,3-bis(sulfanyl)propanoate?
tridecyl 3,3-bis(sulfanyl)propanoate has a molecular weight of 320.56 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 3,3-bis(sulfanyl)propanoate is sourced from PubChem (CID 123399536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).