[2-chloroethylsulfanyl(nitroso)methyl]benzene

C9H10ClNOS — CID 54501413

IUPAC[2-chloroethylsulfanyl(nitroso)methyl]benzene
SMILESO=NC(SCCCl)c1ccccc1
InChIInChI=1S/C9H10ClNOS/c10-6-7-13-9(11-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyYCRRGHRFPCGJHI-UHFFFAOYSA-N
MW215.71 g/mol
LogP3.42
Rot. Bonds5

About [2-chloroethylsulfanyl(nitroso)methyl]benzene

[2-chloroethylsulfanyl(nitroso)methyl]benzene (PubChem CID 54501413) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is [2-chloroethylsulfanyl(nitroso)methyl]benzene.

Molecular Properties

Compound Name[2-chloroethylsulfanyl(nitroso)methyl]benzene
PubChem CID54501413
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC Name[2-chloroethylsulfanyl(nitroso)methyl]benzene
SMILESO=NC(SCCCl)c1ccccc1
InChIInChI=1S/C9H10ClNOS/c10-6-7-13-9(11-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyYCRRGHRFPCGJHI-UHFFFAOYSA-N
XLogP3.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[chloro(nitroso)methyl]benzene
CID 54497222
1,4-bis[nitroso(phenyl)methyl]benzene
CID 54419533
dichloromethylbenzene;nitrous acid
CID 175092421
N'-hydroxy-2-nitroso-2-phenylethanimidamide
CID 123575008
1,2-dichloroethane;1,4-diphenylbenzene
CID 174576673
CID 88515342
CID 88515342
4-chlorobutan-2-ylbenzene
CID 570466
2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
CID 152509130
1-bromo-5-chloro-1-phenylpentane-2,3-dione
CID 141076072
N-[1-[4-[1-(hydroxyamino)-3-nitroso-3-phenylpropyl]phenyl]-3-nitroso-3-phenylpropyl]hydroxylamine
CID 91289866
(1S)-N-(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 12513031
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032

Frequently Asked Questions

What is the IUPAC name of [2-chloroethylsulfanyl(nitroso)methyl]benzene?
The IUPAC name of [2-chloroethylsulfanyl(nitroso)methyl]benzene (CID 54501413) is [2-chloroethylsulfanyl(nitroso)methyl]benzene.
What is the SMILES notation for [2-chloroethylsulfanyl(nitroso)methyl]benzene?
The canonical SMILES for [2-chloroethylsulfanyl(nitroso)methyl]benzene is O=NC(SCCCl)c1ccccc1.
What is the InChIKey of [2-chloroethylsulfanyl(nitroso)methyl]benzene?
The InChIKey is YCRRGHRFPCGJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c10-6-7-13-9(11-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of [2-chloroethylsulfanyl(nitroso)methyl]benzene?
[2-chloroethylsulfanyl(nitroso)methyl]benzene has a molecular weight of 215.71 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloroethylsulfanyl(nitroso)methyl]benzene is sourced from PubChem (CID 54501413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).