3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol

C9H10ClNS — CID 169454839

IUPAC3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol
SMILESCc1cc(Cl)cnc1C=CCS
InChIInChI=1S/C9H10ClNS/c1-7-5-8(10)6-11-9(7)3-2-4-12/h2-3,5-6,12H,4H2,1H3
InChIKeyUECPMLLMUBUALI-UHFFFAOYSA-N
MW199.71 g/mol
LogP2.99
Rot. Bonds2

About 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol

3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol (PubChem CID 169454839) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol
PubChem CID169454839
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol
SMILESCc1cc(Cl)cnc1C=CCS
InChIInChI=1S/C9H10ClNS/c1-7-5-8(10)6-11-9(7)3-2-4-12/h2-3,5-6,12H,4H2,1H3
InChIKeyUECPMLLMUBUALI-UHFFFAOYSA-N
XLogP2.99
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-3-methyl-2-pyridinyl)prop-2-en-1-amine
CID 169463294
2-(3-bromoprop-1-enyl)-5-chloro-3-methylpyridine
CID 169475189
3-(5-chloro-3-methyl-2-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473297
4-(5-chloro-3-methyl-2-pyridinyl)but-3-en-1-amine
CID 170486654
3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454962
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
3-(5-chloro-2-methylphenyl)prop-2-ene-1-thiol
CID 169454656
3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol
CID 169454571
6-(3-chloroprop-1-enyl)-5-methylpyridin-3-amine
CID 169476998
2-(3-bromoprop-1-enyl)-3,5-dichloropyridine
CID 169475227
3-(4-chloro-2-pyridinyl)prop-2-ene-1-thiol
CID 169454603
5-chloro-2-(3-chloroprop-1-enyl)pyridin-3-amine
CID 169476974

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol (CID 169454839) is 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol is Cc1cc(Cl)cnc1C=CCS.
What is the InChIKey of 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol?
The InChIKey is UECPMLLMUBUALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS/c1-7-5-8(10)6-11-9(7)3-2-4-12/h2-3,5-6,12H,4H2,1H3.
What are the key properties of 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol?
3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol has a molecular weight of 199.71 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-2-pyridinyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).