(1-chloro-2-isothiocyanatopropyl)benzene

C10H10ClNS — CID 12697698

IUPAC(1-chloro-2-isothiocyanatopropyl)benzene
SMILESCC(N=C=S)C(Cl)c1ccccc1
InChIInChI=1S/C10H10ClNS/c1-8(12-7-13)10(11)9-5-3-2-4-6-9/h2-6,8,10H,1H3
InChIKeyKGOGDGAZDKRTNC-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.46
Rot. Bonds3

About (1-chloro-2-isothiocyanatopropyl)benzene

(1-chloro-2-isothiocyanatopropyl)benzene (PubChem CID 12697698) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is (1-chloro-2-isothiocyanatopropyl)benzene.

Molecular Properties

Compound Name(1-chloro-2-isothiocyanatopropyl)benzene
PubChem CID12697698
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name(1-chloro-2-isothiocyanatopropyl)benzene
SMILESCC(N=C=S)C(Cl)c1ccccc1
InChIInChI=1S/C10H10ClNS/c1-8(12-7-13)10(11)9-5-3-2-4-6-9/h2-6,8,10H,1H3
InChIKeyKGOGDGAZDKRTNC-UHFFFAOYSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-chloro-2-isothiocyanatopropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-chloroethyl]benzene
CID 642190
[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
CID 129384644
1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene
CID 7018250
1-isothiocyanatoundecylbenzene
CID 118524912
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
(1,5-dichloro-2-methylpentyl)benzene
CID 174512568
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261
(1-chloro-2-methyl-4-phenylbutyl)benzene
CID 86095449
propan-2-ylcyclodecapentaene
CID 123508933
benzene;cumene
CID 157215889

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-isothiocyanatopropyl)benzene?
The IUPAC name of (1-chloro-2-isothiocyanatopropyl)benzene (CID 12697698) is (1-chloro-2-isothiocyanatopropyl)benzene.
What is the SMILES notation for (1-chloro-2-isothiocyanatopropyl)benzene?
The canonical SMILES for (1-chloro-2-isothiocyanatopropyl)benzene is CC(N=C=S)C(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-2-isothiocyanatopropyl)benzene?
The InChIKey is KGOGDGAZDKRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c1-8(12-7-13)10(11)9-5-3-2-4-6-9/h2-6,8,10H,1H3.
What are the key properties of (1-chloro-2-isothiocyanatopropyl)benzene?
(1-chloro-2-isothiocyanatopropyl)benzene has a molecular weight of 211.72 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-isothiocyanatopropyl)benzene is sourced from PubChem (CID 12697698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).