1-chloro-4-hydroxysulfanyl-2-methylbenzene

C7H7ClOS — CID 67557252

IUPAC1-chloro-4-hydroxysulfanyl-2-methylbenzene
SMILESCc1cc(SO)ccc1Cl
InChIInChI=1S/C7H7ClOS/c1-5-4-6(10-9)2-3-7(5)8/h2-4,9H,1H3
InChIKeyGZOVIYBTYKPPJU-UHFFFAOYSA-N
MW174.65 g/mol
LogP3.21
Rot. Bonds1

About 1-chloro-4-hydroxysulfanyl-2-methylbenzene

1-chloro-4-hydroxysulfanyl-2-methylbenzene (PubChem CID 67557252) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 1-chloro-4-hydroxysulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-hydroxysulfanyl-2-methylbenzene
PubChem CID67557252
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name1-chloro-4-hydroxysulfanyl-2-methylbenzene
SMILESCc1cc(SO)ccc1Cl
InChIInChI=1S/C7H7ClOS/c1-5-4-6(10-9)2-3-7(5)8/h2-4,9H,1H3
InChIKeyGZOVIYBTYKPPJU-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-hydroxysulfanyl-2-methylbenzene?
The IUPAC name of 1-chloro-4-hydroxysulfanyl-2-methylbenzene (CID 67557252) is 1-chloro-4-hydroxysulfanyl-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-hydroxysulfanyl-2-methylbenzene?
The canonical SMILES for 1-chloro-4-hydroxysulfanyl-2-methylbenzene is Cc1cc(SO)ccc1Cl.
What is the InChIKey of 1-chloro-4-hydroxysulfanyl-2-methylbenzene?
The InChIKey is GZOVIYBTYKPPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-5-4-6(10-9)2-3-7(5)8/h2-4,9H,1H3.
What are the key properties of 1-chloro-4-hydroxysulfanyl-2-methylbenzene?
1-chloro-4-hydroxysulfanyl-2-methylbenzene has a molecular weight of 174.65 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-hydroxysulfanyl-2-methylbenzene is sourced from PubChem (CID 67557252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).