(2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol

C9H13NS2 — CID 89029305

IUPAC(2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol
SMILESCC/C=c1/nc(C)s/c1=C/CS
InChIInChI=1S/C9H13NS2/c1-3-4-8-9(5-6-11)12-7(2)10-8/h4-5,11H,3,6H2,1-2H3/b8-4+,9-5+
InChIKeyIJXOFLOJSBKVPP-KBXRYBNXSA-N
MW199.34 g/mol
LogP1.35
Rot. Bonds2

About (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol

(2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol (PubChem CID 89029305) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol.

Molecular Properties

Compound Name(2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol
PubChem CID89029305
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name(2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol
SMILESCC/C=c1/nc(C)s/c1=C/CS
InChIInChI=1S/C9H13NS2/c1-3-4-8-9(5-6-11)12-7(2)10-8/h4-5,11H,3,6H2,1-2H3/b8-4+,9-5+
InChIKeyIJXOFLOJSBKVPP-KBXRYBNXSA-N
XLogP1.35
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol?
The IUPAC name of (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol (CID 89029305) is (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol.
What is the SMILES notation for (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol?
The canonical SMILES for (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol is CC/C=c1/nc(C)s/c1=C/CS.
What is the InChIKey of (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol?
The InChIKey is IJXOFLOJSBKVPP-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H13NS2/c1-3-4-8-9(5-6-11)12-7(2)10-8/h4-5,11H,3,6H2,1-2H3/b8-4+,9-5+.
What are the key properties of (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol?
(2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol has a molecular weight of 199.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4E)-2-methyl-4-propylidene-1,3-thiazol-5-ylidene]ethanethiol is sourced from PubChem (CID 89029305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).