(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol

C8H8ClFOS — CID 162205753

IUPAC(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol
SMILESCOc1ccc(CS)c(F)c1Cl
InChIInChI=1S/C8H8ClFOS/c1-11-6-3-2-5(4-12)8(10)7(6)9/h2-3,12H,4H2,1H3
InChIKeyZSDZJRMUZPYNSU-UHFFFAOYSA-N
MW206.67 g/mol
LogP2.92
Rot. Bonds2

About (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol

(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol (PubChem CID 162205753) has the molecular formula C8H8ClFOS and a molecular weight of 206.67 g/mol. Its IUPAC name is (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol.

Molecular Properties

Compound Name(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol
PubChem CID162205753
Molecular FormulaC8H8ClFOS
Molecular Weight206.67 g/mol
Exact Mass206.00
IUPAC Name(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol
SMILESCOc1ccc(CS)c(F)c1Cl
InChIInChI=1S/C8H8ClFOS/c1-11-6-3-2-5(4-12)8(10)7(6)9/h2-3,12H,4H2,1H3
InChIKeyZSDZJRMUZPYNSU-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.92
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-chloro-2-fluoro-4-methoxyphenyl)methanol
CID 84662935
(5-fluoro-2-methoxyphenyl)methanethiol
CID 24688819
2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59705776
2-(3-chloro-2-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 117337255
2-chloro-1,3-difluoro-4-methoxybenzene
CID 121229982
[1-(3-chloro-2-fluoro-4-methoxyphenyl)cyclopropyl]methanamine
CID 117331513
N-[(2,3-dichloro-4-methoxyphenyl)methyl]ethanamine
CID 82551134
O-[(2-chloro-3,4-dimethoxyphenyl)methyl]hydroxylamine
CID 117310273
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
2-(3-chloro-2-fluoro-4-methoxyphenyl)propanoic acid
CID 117337126
[1-(3-chloro-2-fluoro-4-methoxyphenyl)cyclohexyl]methanamine
CID 117432370

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol?
The IUPAC name of (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol (CID 162205753) is (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol.
What is the SMILES notation for (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol?
The canonical SMILES for (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol is COc1ccc(CS)c(F)c1Cl.
What is the InChIKey of (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol?
The InChIKey is ZSDZJRMUZPYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFOS/c1-11-6-3-2-5(4-12)8(10)7(6)9/h2-3,12H,4H2,1H3.
What are the key properties of (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol?
(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol has a molecular weight of 206.67 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluoro-4-methoxyphenyl)methanethiol is sourced from PubChem (CID 162205753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).