3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol

C9H12O2S2 — CID 144596608

IUPAC3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol
SMILESC/C=C/c1sc(S)c(OC)c1OC
InChIInChI=1S/C9H12O2S2/c1-4-5-6-7(10-2)8(11-3)9(12)13-6/h4-5,12H,1-3H3/b5-4+
InChIKeyLBACZECWCSMAKD-SNAWJCMRSA-N
MW216.33 g/mol
LogP3.09
Rot. Bonds3

About 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol

3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol (PubChem CID 144596608) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol.

Molecular Properties

Compound Name3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol
PubChem CID144596608
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol
SMILESC/C=C/c1sc(S)c(OC)c1OC
InChIInChI=1S/C9H12O2S2/c1-4-5-6-7(10-2)8(11-3)9(12)13-6/h4-5,12H,1-3H3/b5-4+
InChIKeyLBACZECWCSMAKD-SNAWJCMRSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol?
The IUPAC name of 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol (CID 144596608) is 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol.
What is the SMILES notation for 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol?
The canonical SMILES for 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol is C/C=C/c1sc(S)c(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol?
The InChIKey is LBACZECWCSMAKD-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-4-5-6-7(10-2)8(11-3)9(12)13-6/h4-5,12H,1-3H3/b5-4+.
What are the key properties of 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol?
3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol has a molecular weight of 216.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[(E)-prop-1-enyl]thiophene-2-thiol is sourced from PubChem (CID 144596608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).