1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene

C15H14ClNOS — CID 91396767

IUPAC1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene
SMILESO=NC(Cl)Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C15H14ClNOS/c16-15(17-18)10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKeyILCAZSOYSGYEEH-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.85
Rot. Bonds6

About 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene

1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene (PubChem CID 91396767) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene
PubChem CID91396767
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene
SMILESO=NC(Cl)Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C15H14ClNOS/c16-15(17-18)10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKeyILCAZSOYSGYEEH-UHFFFAOYSA-N
XLogP4.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene?
The IUPAC name of 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene (CID 91396767) is 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene is O=NC(Cl)Cc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene?
The InChIKey is ILCAZSOYSGYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c16-15(17-18)10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2.
What are the key properties of 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene?
1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene has a molecular weight of 291.80 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-(2-chloro-2-nitrosoethyl)benzene is sourced from PubChem (CID 91396767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).