3-methylsulfanylbutane-1-thiol

C5H12S2 — CID 173367165

IUPAC3-methylsulfanylbutane-1-thiol
SMILESCSC(C)CCS
InChIInChI=1S/C5H12S2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKeyVEJHQLQDZTZZGK-UHFFFAOYSA-N
MW136.28 g/mol
LogP2.06
Rot. Bonds3

About 3-methylsulfanylbutane-1-thiol

3-methylsulfanylbutane-1-thiol (PubChem CID 173367165) has the molecular formula C5H12S2 and a molecular weight of 136.28 g/mol. Its IUPAC name is 3-methylsulfanylbutane-1-thiol.

Molecular Properties

Compound Name3-methylsulfanylbutane-1-thiol
PubChem CID173367165
Molecular FormulaC5H12S2
Molecular Weight136.28 g/mol
Exact Mass136.04
IUPAC Name3-methylsulfanylbutane-1-thiol
SMILESCSC(C)CCS
InChIInChI=1S/C5H12S2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKeyVEJHQLQDZTZZGK-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methylsulfanylbutan-1-amine
CID 51892089
3-[2-(1-sulfanylpropan-2-ylsulfanyl)ethylsulfanyl]butane-1-thiol
CID 56973981
2,2-dimethyl-5-methylsulfanylhexane
CID 58033907
4-methylsulfanylpentanenitrile
CID 126971417
1,5-bis(methylsulfanyl)hexane
CID 56988432
butane-1,3-dithiol
CID 520119
trimethyl(2-sulfanylethyl)phosphanium chloride
CID 88852671
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
3-fluorobutane-1-thiol
CID 57270000
3,4-dimethylpentane-1-thiol
CID 87431399
N-(3-methylsulfanylbutyl)ethanimine
CID 134429979
1-(2-chloroethoxy)-3-methylsulfanylbutane
CID 130878928

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylbutane-1-thiol?
The IUPAC name of 3-methylsulfanylbutane-1-thiol (CID 173367165) is 3-methylsulfanylbutane-1-thiol.
What is the SMILES notation for 3-methylsulfanylbutane-1-thiol?
The canonical SMILES for 3-methylsulfanylbutane-1-thiol is CSC(C)CCS.
What is the InChIKey of 3-methylsulfanylbutane-1-thiol?
The InChIKey is VEJHQLQDZTZZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylsulfanylbutane-1-thiol?
3-methylsulfanylbutane-1-thiol has a molecular weight of 136.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylbutane-1-thiol is sourced from PubChem (CID 173367165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).