(1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol

C10H13NS — CID 129102713

IUPAC(1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol
SMILESC/C=C\C=C(/S)C1=NC(C)=CC1
InChIInChI=1S/C10H13NS/c1-3-4-5-10(12)9-7-6-8(2)11-9/h3-6,12H,7H2,1-2H3/b4-3-,10-5-
InChIKeyXQGXCRVKUKHSCU-QQTPKPIZSA-N
MW179.29 g/mol
LogP3.12
Rot. Bonds2

About (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol

(1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol (PubChem CID 129102713) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol
PubChem CID129102713
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol
SMILESC/C=C\C=C(/S)C1=NC(C)=CC1
InChIInChI=1S/C10H13NS/c1-3-4-5-10(12)9-7-6-8(2)11-9/h3-6,12H,7H2,1-2H3/b4-3-,10-5-
InChIKeyXQGXCRVKUKHSCU-QQTPKPIZSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol (CID 129102713) is (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol is C/C=C\C=C(/S)C1=NC(C)=CC1.
What is the InChIKey of (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol?
The InChIKey is XQGXCRVKUKHSCU-QQTPKPIZSA-N. The full InChI is InChI=1S/C10H13NS/c1-3-4-5-10(12)9-7-6-8(2)11-9/h3-6,12H,7H2,1-2H3/b4-3-,10-5-.
What are the key properties of (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol?
(1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol has a molecular weight of 179.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-(5-methyl-3H-pyrrol-2-yl)penta-1,3-diene-1-thiol is sourced from PubChem (CID 129102713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).