4-chloro-1-ethyl-2-isothiocyanatobenzene

C9H8ClNS — CID 54027163

IUPAC4-chloro-1-ethyl-2-isothiocyanatobenzene
SMILESCCc1ccc(Cl)cc1N=C=S
InChIInChI=1S/C9H8ClNS/c1-2-7-3-4-8(10)5-9(7)11-6-12/h3-5H,2H2,1H3
InChIKeyLCZYVCVCJUXKFX-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.64
Rot. Bonds2

About 4-chloro-1-ethyl-2-isothiocyanatobenzene

4-chloro-1-ethyl-2-isothiocyanatobenzene (PubChem CID 54027163) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 4-chloro-1-ethyl-2-isothiocyanatobenzene.

Molecular Properties

Compound Name4-chloro-1-ethyl-2-isothiocyanatobenzene
PubChem CID54027163
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name4-chloro-1-ethyl-2-isothiocyanatobenzene
SMILESCCc1ccc(Cl)cc1N=C=S
InChIInChI=1S/C9H8ClNS/c1-2-7-3-4-8(10)5-9(7)11-6-12/h3-5H,2H2,1H3
InChIKeyLCZYVCVCJUXKFX-UHFFFAOYSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-isothiocyanato-2-nitrobenzene
CID 13266752
1,2-diethyl-3-isothiocyanatobenzene
CID 122700830
4-chloro-1-ethyl-2-iodobenzene
CID 68984613
4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
4-chloro-1-ethyl-2-propylbenzene
CID 144500548
1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
CID 142641031
1-(5-chloro-2-ethylphenyl)-N-methoxymethanamine
CID 117288951
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
4-chloro-2-cyclohexa-2,4-dien-1-yl-1-isothiocyanatobenzene
CID 163660101
4-chloro-2-ethenyl-1-ethylbenzene
CID 118269080
3-chloro-1,2-difluoro-4-isothiocyanatobenzene
CID 19890696
4-chloro-1-ethyl-2-phenylbenzene
CID 90346891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-2-isothiocyanatobenzene?
The IUPAC name of 4-chloro-1-ethyl-2-isothiocyanatobenzene (CID 54027163) is 4-chloro-1-ethyl-2-isothiocyanatobenzene.
What is the SMILES notation for 4-chloro-1-ethyl-2-isothiocyanatobenzene?
The canonical SMILES for 4-chloro-1-ethyl-2-isothiocyanatobenzene is CCc1ccc(Cl)cc1N=C=S.
What is the InChIKey of 4-chloro-1-ethyl-2-isothiocyanatobenzene?
The InChIKey is LCZYVCVCJUXKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-2-7-3-4-8(10)5-9(7)11-6-12/h3-5H,2H2,1H3.
What are the key properties of 4-chloro-1-ethyl-2-isothiocyanatobenzene?
4-chloro-1-ethyl-2-isothiocyanatobenzene has a molecular weight of 197.69 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-2-isothiocyanatobenzene is sourced from PubChem (CID 54027163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).