2-methylsulfanylbutane-2-thiol

C5H12S2 — CID 89333098

IUPAC2-methylsulfanylbutane-2-thiol
SMILESCCC(C)(S)SC
InChIInChI=1S/C5H12S2/c1-4-5(2,6)7-3/h6H,4H2,1-3H3
InChIKeyBSIBKSVXROMBJL-UHFFFAOYSA-N
MW136.28 g/mol
LogP2.41
Rot. Bonds2

About 2-methylsulfanylbutane-2-thiol

2-methylsulfanylbutane-2-thiol (PubChem CID 89333098) has the molecular formula C5H12S2 and a molecular weight of 136.28 g/mol. Its IUPAC name is 2-methylsulfanylbutane-2-thiol.

Molecular Properties

Compound Name2-methylsulfanylbutane-2-thiol
PubChem CID89333098
Molecular FormulaC5H12S2
Molecular Weight136.28 g/mol
Exact Mass136.04
IUPAC Name2-methylsulfanylbutane-2-thiol
SMILESCCC(C)(S)SC
InChIInChI=1S/C5H12S2/c1-4-5(2,6)7-3/h6H,4H2,1-3H3
InChIKeyBSIBKSVXROMBJL-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbutane-2-thiol?
The IUPAC name of 2-methylsulfanylbutane-2-thiol (CID 89333098) is 2-methylsulfanylbutane-2-thiol.
What is the SMILES notation for 2-methylsulfanylbutane-2-thiol?
The canonical SMILES for 2-methylsulfanylbutane-2-thiol is CCC(C)(S)SC.
What is the InChIKey of 2-methylsulfanylbutane-2-thiol?
The InChIKey is BSIBKSVXROMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S2/c1-4-5(2,6)7-3/h6H,4H2,1-3H3.
What are the key properties of 2-methylsulfanylbutane-2-thiol?
2-methylsulfanylbutane-2-thiol has a molecular weight of 136.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbutane-2-thiol is sourced from PubChem (CID 89333098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).