(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol

C10H9ClN2S — CID 139479531

IUPAC(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol
SMILESSCc1[nH]nc(-c2ccccc2)c1Cl
InChIInChI=1S/C10H9ClN2S/c11-9-8(6-14)12-13-10(9)7-4-2-1-3-5-7/h1-5,14H,6H2,(H,12,13)
InChIKeyOVIBNOXFONUDBK-UHFFFAOYSA-N
MW224.72 g/mol
LogP3.16
Rot. Bonds2

About (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol

(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol (PubChem CID 139479531) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol.

Molecular Properties

Compound Name(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol
PubChem CID139479531
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol
SMILESSCc1[nH]nc(-c2ccccc2)c1Cl
InChIInChI=1S/C10H9ClN2S/c11-9-8(6-14)12-13-10(9)7-4-2-1-3-5-7/h1-5,14H,6H2,(H,12,13)
InChIKeyOVIBNOXFONUDBK-UHFFFAOYSA-N
XLogP3.16
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol?
The IUPAC name of (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol (CID 139479531) is (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol.
What is the SMILES notation for (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol?
The canonical SMILES for (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol is SCc1[nH]nc(-c2ccccc2)c1Cl.
What is the InChIKey of (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol?
The InChIKey is OVIBNOXFONUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-9-8(6-14)12-13-10(9)7-4-2-1-3-5-7/h1-5,14H,6H2,(H,12,13).
What are the key properties of (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol?
(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol has a molecular weight of 224.72 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol is sourced from PubChem (CID 139479531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).