3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol

C9H12S2 — CID 169456539

IUPAC3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol
SMILESCc1cc(C=CCS)c(C)s1
InChIInChI=1S/C9H12S2/c1-7-6-9(4-3-5-10)8(2)11-7/h3-4,6,10H,5H2,1-2H3
InChIKeyKYDIXQWKFHVKET-UHFFFAOYSA-N
MW184.33 g/mol
LogP3.31
Rot. Bonds2

About 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol

3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol (PubChem CID 169456539) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol
PubChem CID169456539
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol
SMILESCc1cc(C=CCS)c(C)s1
InChIInChI=1S/C9H12S2/c1-7-6-9(4-3-5-10)8(2)11-7/h3-4,6,10H,5H2,1-2H3
InChIKeyKYDIXQWKFHVKET-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol (CID 169456539) is 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol is Cc1cc(C=CCS)c(C)s1.
What is the InChIKey of 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol?
The InChIKey is KYDIXQWKFHVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-7-6-9(4-3-5-10)8(2)11-7/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol?
3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol has a molecular weight of 184.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylthiophen-3-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).