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

C9H8ClNS2 — CID 4962567

IUPAC1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene
SMILESS=C=NCCSc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNS2/c10-8-1-3-9(4-2-8)13-6-5-11-7-12/h1-4H,5-6H2
InChIKeyYATNGQRBSUHSAB-UHFFFAOYSA-N
MW229.76 g/mol
LogP3.53
Rot. Bonds4

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

1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene (PubChem CID 4962567) has the molecular formula C9H8ClNS2 and a molecular weight of 229.76 g/mol. Its IUPAC name is 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene
PubChem CID4962567
Molecular FormulaC9H8ClNS2
Molecular Weight229.76 g/mol
Exact Mass228.98
IUPAC Name1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene
SMILESS=C=NCCSc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNS2/c10-8-1-3-9(4-2-8)13-6-5-11-7-12/h1-4H,5-6H2
InChIKeyYATNGQRBSUHSAB-UHFFFAOYSA-N
XLogP3.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-isothiocyanatoethylsulfanyl)benzene?
The IUPAC name of 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene (CID 4962567) is 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene is S=C=NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene?
The InChIKey is YATNGQRBSUHSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS2/c10-8-1-3-9(4-2-8)13-6-5-11-7-12/h1-4H,5-6H2.
What are the key properties of 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene?
1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene has a molecular weight of 229.76 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene is sourced from PubChem (CID 4962567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).