2-chloro-6-methoxybenzenethiol

C7H7ClOS — CID 91874124

IUPAC2-chloro-6-methoxybenzenethiol
SMILESCOc1cccc(Cl)c1S
InChIInChI=1S/C7H7ClOS/c1-9-6-4-2-3-5(8)7(6)10/h2-4,10H,1H3
InChIKeyXGAPXPGCASAKFH-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.64
Rot. Bonds1

About 2-chloro-6-methoxybenzenethiol

2-chloro-6-methoxybenzenethiol (PubChem CID 91874124) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 2-chloro-6-methoxybenzenethiol.

Molecular Properties

Compound Name2-chloro-6-methoxybenzenethiol
PubChem CID91874124
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name2-chloro-6-methoxybenzenethiol
SMILESCOc1cccc(Cl)c1S
InChIInChI=1S/C7H7ClOS/c1-9-6-4-2-3-5(8)7(6)10/h2-4,10H,1H3
InChIKeyXGAPXPGCASAKFH-UHFFFAOYSA-N
XLogP2.64
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.64
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

1-chloro-2-methoxybenzene
CID 13011
1-chloro-2-isocyano-3-methoxybenzene
CID 23553774
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090
1,2-dichloro-3-(2,6-dimethoxyphenoxy)benzene
CID 173291827
2-methoxy-6-(trifluoromethyl)benzenethiol
CID 18417566
(2-chloro-6-methoxyphenyl)-trifluoroboranuide
CID 122199615
CID 57455647
CID 57455647
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
3-chloro-4-methoxy-1-benzothiophene-2-thiol
CID 130969943
1,3-dichloro-2-(2,3-dimethoxyphenyl)benzene
CID 16755069
1,3-dimethoxy-2-(trichloromethyl)benzene
CID 174688195
1-(2-chloro-6-methoxyphenyl)-2,2-difluoropropan-1-one
CID 131187635

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxybenzenethiol?
The IUPAC name of 2-chloro-6-methoxybenzenethiol (CID 91874124) is 2-chloro-6-methoxybenzenethiol.
What is the SMILES notation for 2-chloro-6-methoxybenzenethiol?
The canonical SMILES for 2-chloro-6-methoxybenzenethiol is COc1cccc(Cl)c1S.
What is the InChIKey of 2-chloro-6-methoxybenzenethiol?
The InChIKey is XGAPXPGCASAKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-9-6-4-2-3-5(8)7(6)10/h2-4,10H,1H3.
What are the key properties of 2-chloro-6-methoxybenzenethiol?
2-chloro-6-methoxybenzenethiol has a molecular weight of 174.65 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxybenzenethiol is sourced from PubChem (CID 91874124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).