butane-1,3-dithiol

C4H10S2 — CID 520119

IUPACbutane-1,3-dithiol
SMILESCC(S)CCS
InChIInChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKeyXMEPRJBZFCWFKN-UHFFFAOYSA-N
MW122.26 g/mol
LogP1.62
Rot. Bonds2

About butane-1,3-dithiol

butane-1,3-dithiol (PubChem CID 520119) has the molecular formula C4H10S2 and a molecular weight of 122.26 g/mol. Its IUPAC name is butane-1,3-dithiol.

Molecular Properties

Compound Namebutane-1,3-dithiol
PubChem CID520119
Molecular FormulaC4H10S2
Molecular Weight122.26 g/mol
Exact Mass122.02
IUPAC Namebutane-1,3-dithiol
SMILESCC(S)CCS
InChIInChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKeyXMEPRJBZFCWFKN-UHFFFAOYSA-N
XLogP1.62
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.26
LogP ≤ 51.62
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

nonane-1,8-dithiol
CID 151049978
tridecane-2,12-dithiol
CID 118018691
trimethyl(2-sulfanylethyl)phosphanium chloride
CID 88852671
5-methylhexane-2-thiol
CID 43124113
pentane-1,3,5-trithiol
CID 19807040
hexane-1,3,4,6-tetrathiol
CID 57180046
3,4-dimethylpentane-1-thiol
CID 87431399
3-fluorobutane-1-thiol
CID 57270000
3,5-dimethyl-4-propan-2-ylhexane-1-thiol
CID 123460007
4-aminobutane-2-thiol;hydrochloride
CID 86083804
4-(3-sulfanylbutoxy)butane-2-thiol
CID 87208287
3-methylsulfanylbutane-1-thiol
CID 173367165

Frequently Asked Questions

What is the IUPAC name of butane-1,3-dithiol?
The IUPAC name of butane-1,3-dithiol (CID 520119) is butane-1,3-dithiol.
What is the SMILES notation for butane-1,3-dithiol?
The canonical SMILES for butane-1,3-dithiol is CC(S)CCS.
What is the InChIKey of butane-1,3-dithiol?
The InChIKey is XMEPRJBZFCWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-dithiol?
butane-1,3-dithiol has a molecular weight of 122.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-dithiol is sourced from PubChem (CID 520119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).