2-methylbutane-1,2,3-trithiol

C5H12S3 — CID 20568486

IUPAC2-methylbutane-1,2,3-trithiol
SMILESCC(S)C(C)(S)CS
InChIInChI=1S/C5H12S3/c1-4(7)5(2,8)3-6/h4,6-8H,3H2,1-2H3
InChIKeyPIWWUZJXXNOVQY-UHFFFAOYSA-N
MW168.35 g/mol
LogP1.92
Rot. Bonds2

About 2-methylbutane-1,2,3-trithiol

2-methylbutane-1,2,3-trithiol (PubChem CID 20568486) has the molecular formula C5H12S3 and a molecular weight of 168.35 g/mol. Its IUPAC name is 2-methylbutane-1,2,3-trithiol.

Molecular Properties

Compound Name2-methylbutane-1,2,3-trithiol
PubChem CID20568486
Molecular FormulaC5H12S3
Molecular Weight168.35 g/mol
Exact Mass168.01
IUPAC Name2-methylbutane-1,2,3-trithiol
SMILESCC(S)C(C)(S)CS
InChIInChI=1S/C5H12S3/c1-4(7)5(2,8)3-6/h4,6-8H,3H2,1-2H3
InChIKeyPIWWUZJXXNOVQY-UHFFFAOYSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-ethyl-2,3-dimethylpentane-1-thiol
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1-amino-2,2-dimethylpropane-1,3-dithiol
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2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol
CID 19809261
2-sulfanylpropane-1,1,1-triol
CID 140982540
3-methyl-3-propylhexane-2-thiol
CID 123142515
4-[di(propan-2-yl)amino]-2-sulfanylbutan-2-ol
CID 154350594
2,2,4,4,6-pentamethylheptane-1-thiol
CID 175071288
5-amino-3,3,5-trimethylhexane-2-thiol
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Frequently Asked Questions

What is the IUPAC name of 2-methylbutane-1,2,3-trithiol?
The IUPAC name of 2-methylbutane-1,2,3-trithiol (CID 20568486) is 2-methylbutane-1,2,3-trithiol.
What is the SMILES notation for 2-methylbutane-1,2,3-trithiol?
The canonical SMILES for 2-methylbutane-1,2,3-trithiol is CC(S)C(C)(S)CS.
What is the InChIKey of 2-methylbutane-1,2,3-trithiol?
The InChIKey is PIWWUZJXXNOVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S3/c1-4(7)5(2,8)3-6/h4,6-8H,3H2,1-2H3.
What are the key properties of 2-methylbutane-1,2,3-trithiol?
2-methylbutane-1,2,3-trithiol has a molecular weight of 168.35 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,2,3-trithiol is sourced from PubChem (CID 20568486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).