(2S)-2-methylbutane-1-thiol

C5H12S — CID 7058092

IUPAC(2S)-2-methylbutane-1-thiol
SMILESCC[C@H](C)CS
InChIInChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyWGQKBCSACFQGQY-YFKPBYRVSA-N
MW104.22 g/mol
LogP1.96
Rot. Bonds2

About (2S)-2-methylbutane-1-thiol

(2S)-2-methylbutane-1-thiol (PubChem CID 7058092) has the molecular formula C5H12S and a molecular weight of 104.22 g/mol. Its IUPAC name is (2S)-2-methylbutane-1-thiol.

Molecular Properties

Compound Name(2S)-2-methylbutane-1-thiol
PubChem CID7058092
Molecular FormulaC5H12S
Molecular Weight104.22 g/mol
Exact Mass104.07
IUPAC Name(2S)-2-methylbutane-1-thiol
SMILESCC[C@H](C)CS
InChIInChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyWGQKBCSACFQGQY-YFKPBYRVSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylbutane-1-thiol?
The IUPAC name of (2S)-2-methylbutane-1-thiol (CID 7058092) is (2S)-2-methylbutane-1-thiol.
What is the SMILES notation for (2S)-2-methylbutane-1-thiol?
The canonical SMILES for (2S)-2-methylbutane-1-thiol is CC[C@H](C)CS.
What is the InChIKey of (2S)-2-methylbutane-1-thiol?
The InChIKey is WGQKBCSACFQGQY-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2-methylbutane-1-thiol?
(2S)-2-methylbutane-1-thiol has a molecular weight of 104.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylbutane-1-thiol is sourced from PubChem (CID 7058092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).