2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene

C15H16ClNOS — CID 117474103

IUPAC2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(SC3CC3)c(Cl)c2)CCCC1
InChIInChI=1S/C15H16ClNOS/c16-13-9-11(3-6-14(13)19-12-4-5-12)15(17-10-18)7-1-2-8-15/h3,6,9,12H,1-2,4-5,7-8H2
InChIKeyVLSOZIXGZHFJKP-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.70
Rot. Bonds4

About 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene

2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117474103) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117474103
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(SC3CC3)c(Cl)c2)CCCC1
InChIInChI=1S/C15H16ClNOS/c16-13-9-11(3-6-14(13)19-12-4-5-12)15(17-10-18)7-1-2-8-15/h3,6,9,12H,1-2,4-5,7-8H2
InChIKeyVLSOZIXGZHFJKP-UHFFFAOYSA-N
XLogP4.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117454686
1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
[1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclopropyl]methanamine
CID 117388041
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene (CID 117474103) is 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2ccc(SC3CC3)c(Cl)c2)CCCC1.
What is the InChIKey of 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is VLSOZIXGZHFJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c16-13-9-11(3-6-14(13)19-12-4-5-12)15(17-10-18)7-1-2-8-15/h3,6,9,12H,1-2,4-5,7-8H2.
What are the key properties of 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene?
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 293.82 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117474103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).