2-(chloromethyl)-6-sulfanylphenol

C7H7ClOS — CID 141345066

IUPAC2-(chloromethyl)-6-sulfanylphenol
SMILESOc1c(S)cccc1CCl
InChIInChI=1S/C7H7ClOS/c8-4-5-2-1-3-6(10)7(5)9/h1-3,9-10H,4H2
InChIKeyWTZQUASKUMAHJU-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.42
Rot. Bonds1

About 2-(chloromethyl)-6-sulfanylphenol

2-(chloromethyl)-6-sulfanylphenol (PubChem CID 141345066) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 2-(chloromethyl)-6-sulfanylphenol.

Molecular Properties

Compound Name2-(chloromethyl)-6-sulfanylphenol
PubChem CID141345066
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name2-(chloromethyl)-6-sulfanylphenol
SMILESOc1c(S)cccc1CCl
InChIInChI=1S/C7H7ClOS/c8-4-5-2-1-3-6(10)7(5)9/h1-3,9-10H,4H2
InChIKeyWTZQUASKUMAHJU-UHFFFAOYSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol
CID 102274523
3-(chloromethyl)-2-propan-2-ylphenol
CID 21319613
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
3-(chloromethyl)-2-(2-hydroxyphenyl)phenol
CID 139509333
2,6-bis(chloromethyl)aniline
CID 23281525
2-hydroxy-3-sulfanylbenzenesulfonyl chloride
CID 141345068
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
2-(3-hydroxy-2-sulfanylphenyl)acetic acid
CID 91874082
bis(benzene-1,2-dithiol);nickel
CID 173096207
3-(3,3-dichloropropyl)benzene-1,2-diol
CID 154435171
1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
CID 170836598
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-sulfanylphenol?
The IUPAC name of 2-(chloromethyl)-6-sulfanylphenol (CID 141345066) is 2-(chloromethyl)-6-sulfanylphenol.
What is the SMILES notation for 2-(chloromethyl)-6-sulfanylphenol?
The canonical SMILES for 2-(chloromethyl)-6-sulfanylphenol is Oc1c(S)cccc1CCl.
What is the InChIKey of 2-(chloromethyl)-6-sulfanylphenol?
The InChIKey is WTZQUASKUMAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c8-4-5-2-1-3-6(10)7(5)9/h1-3,9-10H,4H2.
What are the key properties of 2-(chloromethyl)-6-sulfanylphenol?
2-(chloromethyl)-6-sulfanylphenol has a molecular weight of 174.65 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-sulfanylphenol is sourced from PubChem (CID 141345066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).