4-butan-2-yl-3H-dithiole-5-thiol

C7H12S3 — CID 140502345

IUPAC4-butan-2-yl-3H-dithiole-5-thiol
SMILESCCC(C)C1=C(S)SSC1
InChIInChI=1S/C7H12S3/c1-3-5(2)6-4-9-10-7(6)8/h5,8H,3-4H2,1-2H3
InChIKeyVPPJGZYKSGREFI-UHFFFAOYSA-N
MW192.37 g/mol
LogP3.57
Rot. Bonds2

About 4-butan-2-yl-3H-dithiole-5-thiol

4-butan-2-yl-3H-dithiole-5-thiol (PubChem CID 140502345) has the molecular formula C7H12S3 and a molecular weight of 192.37 g/mol. Its IUPAC name is 4-butan-2-yl-3H-dithiole-5-thiol.

Molecular Properties

Compound Name4-butan-2-yl-3H-dithiole-5-thiol
PubChem CID140502345
Molecular FormulaC7H12S3
Molecular Weight192.37 g/mol
Exact Mass192.01
IUPAC Name4-butan-2-yl-3H-dithiole-5-thiol
SMILESCCC(C)C1=C(S)SSC1
InChIInChI=1S/C7H12S3/c1-3-5(2)6-4-9-10-7(6)8/h5,8H,3-4H2,1-2H3
InChIKeyVPPJGZYKSGREFI-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-2-methylcyclopropene
CID 91117860
3-[(2R)-butan-2-yl]-2-hydroxycyclopent-2-en-1-one
CID 163011912
1,2,3,4,5,6-hexa(butan-2-yl)benzene
CID 21482675
2,5-di(butan-2-yl)thiophene
CID 89217006
1-(4-butan-2-ylcyclopenta-1,4-dien-1-yl)-4-propylbenzene
CID 139812655
1-butan-2-yl-2,3,4,5,6-pentamethylbenzene
CID 18724216
sodium 2-butan-2-ylcyclopenta-1,3-diene
CID 23120725
1-butan-2-yl-5-methyl-2-methylsulfanylcyclohepta-1,3,5-triene
CID 146588048
2-butan-2-yl-4-methylcyclohexene-1-carbonitrile
CID 123733459
CID 11529542
CID 11529542
CID 166033837
CID 166033837
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
CID 13127659

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3H-dithiole-5-thiol?
The IUPAC name of 4-butan-2-yl-3H-dithiole-5-thiol (CID 140502345) is 4-butan-2-yl-3H-dithiole-5-thiol.
What is the SMILES notation for 4-butan-2-yl-3H-dithiole-5-thiol?
The canonical SMILES for 4-butan-2-yl-3H-dithiole-5-thiol is CCC(C)C1=C(S)SSC1.
What is the InChIKey of 4-butan-2-yl-3H-dithiole-5-thiol?
The InChIKey is VPPJGZYKSGREFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S3/c1-3-5(2)6-4-9-10-7(6)8/h5,8H,3-4H2,1-2H3.
What are the key properties of 4-butan-2-yl-3H-dithiole-5-thiol?
4-butan-2-yl-3H-dithiole-5-thiol has a molecular weight of 192.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3H-dithiole-5-thiol is sourced from PubChem (CID 140502345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).