(2S)-2-methyl-3-sulfanylbutan-1-ol

C5H12OS — CID 59085195

IUPAC(2S)-2-methyl-3-sulfanylbutan-1-ol
SMILESCC(S)[C@@H](C)CO
InChIInChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3/t4-,5?/m0/s1
InChIKeyRFMHFOPFUZZBAD-ROLXFIACSA-N
MW120.22 g/mol
LogP0.93
Rot. Bonds2

About (2S)-2-methyl-3-sulfanylbutan-1-ol

(2S)-2-methyl-3-sulfanylbutan-1-ol (PubChem CID 59085195) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is (2S)-2-methyl-3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-sulfanylbutan-1-ol
PubChem CID59085195
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name(2S)-2-methyl-3-sulfanylbutan-1-ol
SMILESCC(S)[C@@H](C)CO
InChIInChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3/t4-,5?/m0/s1
InChIKeyRFMHFOPFUZZBAD-ROLXFIACSA-N
XLogP0.93
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 50.93
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 (2S)-2-methyl-3-sulfanylbutan-1-ol?
The IUPAC name of (2S)-2-methyl-3-sulfanylbutan-1-ol (CID 59085195) is (2S)-2-methyl-3-sulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-sulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-sulfanylbutan-1-ol is CC(S)[C@@H](C)CO.
What is the InChIKey of (2S)-2-methyl-3-sulfanylbutan-1-ol?
The InChIKey is RFMHFOPFUZZBAD-ROLXFIACSA-N. The full InChI is InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3/t4-,5?/m0/s1.
What are the key properties of (2S)-2-methyl-3-sulfanylbutan-1-ol?
(2S)-2-methyl-3-sulfanylbutan-1-ol has a molecular weight of 120.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-sulfanylbutan-1-ol is sourced from PubChem (CID 59085195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).