(2-chloro-3-fluorophenyl)methanethiol

C7H6ClFS — CID 112652262

IUPAC(2-chloro-3-fluorophenyl)methanethiol
SMILESFc1cccc(CS)c1Cl
InChIInChI=1S/C7H6ClFS/c8-7-5(4-10)2-1-3-6(7)9/h1-3,10H,4H2
InChIKeySJHRLZFTGCMURY-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.91
Rot. Bonds1

About (2-chloro-3-fluorophenyl)methanethiol

(2-chloro-3-fluorophenyl)methanethiol (PubChem CID 112652262) has the molecular formula C7H6ClFS and a molecular weight of 176.64 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)methanethiol.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)methanethiol
PubChem CID112652262
Molecular FormulaC7H6ClFS
Molecular Weight176.64 g/mol
Exact Mass175.99
IUPAC Name(2-chloro-3-fluorophenyl)methanethiol
SMILESFc1cccc(CS)c1Cl
InChIInChI=1S/C7H6ClFS/c8-7-5(4-10)2-1-3-6(7)9/h1-3,10H,4H2
InChIKeySJHRLZFTGCMURY-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
(2-chloro-3-fluorophenyl)methylhydrazine
CID 81453607
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
1-(2-chloro-3-fluorophenyl)-5-hydroxypentan-2-one
CID 106677607
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanol
CID 112653011
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]ethanamine
CID 112652394
(E)-5-(2-chloro-3-fluorophenyl)pent-3-en-1-amine
CID 112654988
1-amino-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112653165
N-[(2-chloro-3-fluorophenyl)methyl]cyclopentanamine
CID 81453825

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)methanethiol?
The IUPAC name of (2-chloro-3-fluorophenyl)methanethiol (CID 112652262) is (2-chloro-3-fluorophenyl)methanethiol.
What is the SMILES notation for (2-chloro-3-fluorophenyl)methanethiol?
The canonical SMILES for (2-chloro-3-fluorophenyl)methanethiol is Fc1cccc(CS)c1Cl.
What is the InChIKey of (2-chloro-3-fluorophenyl)methanethiol?
The InChIKey is SJHRLZFTGCMURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFS/c8-7-5(4-10)2-1-3-6(7)9/h1-3,10H,4H2.
What are the key properties of (2-chloro-3-fluorophenyl)methanethiol?
(2-chloro-3-fluorophenyl)methanethiol has a molecular weight of 176.64 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)methanethiol is sourced from PubChem (CID 112652262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).