1-chloro-4-(sulfanyloxymethyl)benzene

C7H7ClOS — CID 171074513

IUPAC1-chloro-4-(sulfanyloxymethyl)benzene
SMILESSOCc1ccc(Cl)cc1
InChIInChI=1S/C7H7ClOS/c8-7-3-1-6(2-4-7)5-9-10/h1-4,10H,5H2
InChIKeyGHRIMHUJCXQKQA-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.70
Rot. Bonds2

About 1-chloro-4-(sulfanyloxymethyl)benzene

1-chloro-4-(sulfanyloxymethyl)benzene (PubChem CID 171074513) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 1-chloro-4-(sulfanyloxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(sulfanyloxymethyl)benzene
PubChem CID171074513
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name1-chloro-4-(sulfanyloxymethyl)benzene
SMILESSOCc1ccc(Cl)cc1
InChIInChI=1S/C7H7ClOS/c8-7-3-1-6(2-4-7)5-9-10/h1-4,10H,5H2
InChIKeyGHRIMHUJCXQKQA-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methoxy-trimethylsilane
CID 580476
1-chloro-4-[(4-iodophenyl)methoxymethyl]benzene
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1-chloro-4-[[chloro-[(4-chlorophenyl)methoxy]phosphoryl]oxymethyl]benzene
CID 86139715
1-[(4-chlorophenyl)methoxy]ethanol
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1-chloro-4-(propylperoxymethyl)benzene
CID 139699010
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CID 142862441
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
N-[(4-chlorophenyl)methyl]-1-[4-(methoxymethyl)phenyl]methanamine
CID 60753020
(4-chlorophenyl)methoxy-diethylalumane;hydrochloride
CID 174325399
(Z)-N-[(4-chlorophenyl)methoxy]ethanimine
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(4-chlorophenyl)methylphosphane
CID 21076076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(sulfanyloxymethyl)benzene?
The IUPAC name of 1-chloro-4-(sulfanyloxymethyl)benzene (CID 171074513) is 1-chloro-4-(sulfanyloxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-(sulfanyloxymethyl)benzene?
The canonical SMILES for 1-chloro-4-(sulfanyloxymethyl)benzene is SOCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(sulfanyloxymethyl)benzene?
The InChIKey is GHRIMHUJCXQKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c8-7-3-1-6(2-4-7)5-9-10/h1-4,10H,5H2.
What are the key properties of 1-chloro-4-(sulfanyloxymethyl)benzene?
1-chloro-4-(sulfanyloxymethyl)benzene has a molecular weight of 174.65 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(sulfanyloxymethyl)benzene is sourced from PubChem (CID 171074513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).