2,2-dimethyl-3-sulfanylbutan-1-ol

C6H14OS — CID 168897259

IUPAC2,2-dimethyl-3-sulfanylbutan-1-ol
SMILESCC(S)C(C)(C)CO
InChIInChI=1S/C6H14OS/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
InChIKeyJRKUNCPSGQPCMV-UHFFFAOYSA-N
MW134.24 g/mol
LogP1.32
Rot. Bonds2

About 2,2-dimethyl-3-sulfanylbutan-1-ol

2,2-dimethyl-3-sulfanylbutan-1-ol (PubChem CID 168897259) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-sulfanylbutan-1-ol
PubChem CID168897259
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name2,2-dimethyl-3-sulfanylbutan-1-ol
SMILESCC(S)C(C)(C)CO
InChIInChI=1S/C6H14OS/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
InChIKeyJRKUNCPSGQPCMV-UHFFFAOYSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-sulfanylbutan-1-ol?
The IUPAC name of 2,2-dimethyl-3-sulfanylbutan-1-ol (CID 168897259) is 2,2-dimethyl-3-sulfanylbutan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-sulfanylbutan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-sulfanylbutan-1-ol is CC(S)C(C)(C)CO.
What is the InChIKey of 2,2-dimethyl-3-sulfanylbutan-1-ol?
The InChIKey is JRKUNCPSGQPCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-sulfanylbutan-1-ol?
2,2-dimethyl-3-sulfanylbutan-1-ol has a molecular weight of 134.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-sulfanylbutan-1-ol is sourced from PubChem (CID 168897259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).