3-methylbutane-1,3-dithiol

C5H12S2 — CID 18670062

IUPAC3-methylbutane-1,3-dithiol
SMILESCC(C)(S)CCS
InChIInChI=1S/C5H12S2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChIKeyPZUUQOXIIQTQEJ-UHFFFAOYSA-N
MW136.28 g/mol
LogP2.01
Rot. Bonds2

About 3-methylbutane-1,3-dithiol

3-methylbutane-1,3-dithiol (PubChem CID 18670062) has the molecular formula C5H12S2 and a molecular weight of 136.28 g/mol. Its IUPAC name is 3-methylbutane-1,3-dithiol.

Molecular Properties

Compound Name3-methylbutane-1,3-dithiol
PubChem CID18670062
Molecular FormulaC5H12S2
Molecular Weight136.28 g/mol
Exact Mass136.04
IUPAC Name3-methylbutane-1,3-dithiol
SMILESCC(C)(S)CCS
InChIInChI=1S/C5H12S2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChIKeyPZUUQOXIIQTQEJ-UHFFFAOYSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-Butanedithiol
CID 548353
Isoamyl mercaptan
CID 10925
1,2-Butanedithiol
CID 61829
Methyl isopentyl disulfide
CID 534377
2-Methyl-1-butanethiol
CID 15877
3-Methyl-2-butanethiol
CID 519823
1,3-Butanedithiol
CID 520119
3,3-Dimethyl-1,2-dithiolane
CID 6453614
Ethyl tert-butyl disulphide
CID 138136
1-Butanethiol, 3,3-dimethyl-
CID 19937168
2-Methylpropane-1,2-dithiol
CID 16664243
3,3-Dimethylbutane-2-thiol
CID 12465775

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-1,3-dithiol?
The IUPAC name of 3-methylbutane-1,3-dithiol (CID 18670062) is 3-methylbutane-1,3-dithiol.
What is the SMILES notation for 3-methylbutane-1,3-dithiol?
The canonical SMILES for 3-methylbutane-1,3-dithiol is CC(C)(S)CCS.
What is the InChIKey of 3-methylbutane-1,3-dithiol?
The InChIKey is PZUUQOXIIQTQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3.
What are the key properties of 3-methylbutane-1,3-dithiol?
3-methylbutane-1,3-dithiol has a molecular weight of 136.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1,3-dithiol is sourced from PubChem (CID 18670062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).