1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene

C11H12ClNOS2 — CID 142725934

IUPAC1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene
SMILESCCC(CS(=O)c1ccc(Cl)cc1)N=C=S
InChIInChI=1S/C11H12ClNOS2/c1-2-10(13-8-15)7-16(14)11-5-3-9(12)4-6-11/h3-6,10H,2,7H2,1H3
InChIKeyIXLIRXWHXHFUPC-UHFFFAOYSA-N
MW273.81 g/mol
LogP3.33
Rot. Bonds5

About 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene

1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene (PubChem CID 142725934) has the molecular formula C11H12ClNOS2 and a molecular weight of 273.81 g/mol. Its IUPAC name is 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene
PubChem CID142725934
Molecular FormulaC11H12ClNOS2
Molecular Weight273.81 g/mol
Exact Mass273.00
IUPAC Name1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene
SMILESCCC(CS(=O)c1ccc(Cl)cc1)N=C=S
InChIInChI=1S/C11H12ClNOS2/c1-2-10(13-8-15)7-16(14)11-5-3-9(12)4-6-11/h3-6,10H,2,7H2,1H3
InChIKeyIXLIRXWHXHFUPC-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene?
The IUPAC name of 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene (CID 142725934) is 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene?
The canonical SMILES for 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene is CCC(CS(=O)c1ccc(Cl)cc1)N=C=S.
What is the InChIKey of 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene?
The InChIKey is IXLIRXWHXHFUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS2/c1-2-10(13-8-15)7-16(14)11-5-3-9(12)4-6-11/h3-6,10H,2,7H2,1H3.
What are the key properties of 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene?
1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene has a molecular weight of 273.81 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-isothiocyanatobutylsulfinyl)benzene is sourced from PubChem (CID 142725934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).