1,1,1-tris(methylsulfanyl)tridecan-2-ol

C16H34OS3 — CID 10958712

IUPAC1,1,1-tris(methylsulfanyl)tridecan-2-ol
SMILESCCCCCCCCCCCC(O)C(SC)(SC)SC
InChIInChI=1S/C16H34OS3/c1-5-6-7-8-9-10-11-12-13-14-15(17)16(18-2,19-3)20-4/h15,17H,5-14H2,1-4H3
InChIKeyUOHCVHMSASNJPA-UHFFFAOYSA-N
MW338.65 g/mol
LogP6.01
Rot. Bonds14

About 1,1,1-tris(methylsulfanyl)tridecan-2-ol

1,1,1-tris(methylsulfanyl)tridecan-2-ol (PubChem CID 10958712) has the molecular formula C16H34OS3 and a molecular weight of 338.65 g/mol. Its IUPAC name is 1,1,1-tris(methylsulfanyl)tridecan-2-ol.

Molecular Properties

Compound Name1,1,1-tris(methylsulfanyl)tridecan-2-ol
PubChem CID10958712
Molecular FormulaC16H34OS3
Molecular Weight338.65 g/mol
Exact Mass338.18
IUPAC Name1,1,1-tris(methylsulfanyl)tridecan-2-ol
SMILESCCCCCCCCCCCC(O)C(SC)(SC)SC
InChIInChI=1S/C16H34OS3/c1-5-6-7-8-9-10-11-12-13-14-15(17)16(18-2,19-3)20-4/h15,17H,5-14H2,1-4H3
InChIKeyUOHCVHMSASNJPA-UHFFFAOYSA-N
XLogP6.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-tris(methylsulfanyl)tridecan-2-ol?
The IUPAC name of 1,1,1-tris(methylsulfanyl)tridecan-2-ol (CID 10958712) is 1,1,1-tris(methylsulfanyl)tridecan-2-ol.
What is the SMILES notation for 1,1,1-tris(methylsulfanyl)tridecan-2-ol?
The canonical SMILES for 1,1,1-tris(methylsulfanyl)tridecan-2-ol is CCCCCCCCCCCC(O)C(SC)(SC)SC.
What is the InChIKey of 1,1,1-tris(methylsulfanyl)tridecan-2-ol?
The InChIKey is UOHCVHMSASNJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS3/c1-5-6-7-8-9-10-11-12-13-14-15(17)16(18-2,19-3)20-4/h15,17H,5-14H2,1-4H3.
What are the key properties of 1,1,1-tris(methylsulfanyl)tridecan-2-ol?
1,1,1-tris(methylsulfanyl)tridecan-2-ol has a molecular weight of 338.65 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tris(methylsulfanyl)tridecan-2-ol is sourced from PubChem (CID 10958712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).