[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol

C12H12ClNS3 — CID 82426287

IUPAC[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol
SMILESCc1nc(CSc2ccc(Cl)cc2)sc1CS
InChIInChI=1S/C12H12ClNS3/c1-8-11(6-15)17-12(14-8)7-16-10-4-2-9(13)3-5-10/h2-5,15H,6-7H2,1H3
InChIKeyXSEJAFCUPDAAKX-UHFFFAOYSA-N
MW301.89 g/mol
LogP4.83
Rot. Bonds4

About [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol

[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82426287) has the molecular formula C12H12ClNS3 and a molecular weight of 301.89 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol
PubChem CID82426287
Molecular FormulaC12H12ClNS3
Molecular Weight301.89 g/mol
Exact Mass300.98
IUPAC Name[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol
SMILESCc1nc(CSc2ccc(Cl)cc2)sc1CS
InChIInChI=1S/C12H12ClNS3/c1-8-11(6-15)17-12(14-8)7-16-10-4-2-9(13)3-5-10/h2-5,15H,6-7H2,1H3
InChIKeyXSEJAFCUPDAAKX-UHFFFAOYSA-N
XLogP4.83
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.89
LogP ≤ 54.83
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 [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol (CID 82426287) is [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol is Cc1nc(CSc2ccc(Cl)cc2)sc1CS.
What is the InChIKey of [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is XSEJAFCUPDAAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS3/c1-8-11(6-15)17-12(14-8)7-16-10-4-2-9(13)3-5-10/h2-5,15H,6-7H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol?
[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 301.89 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82426287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).