1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene

C12H13NOS — CID 105474604

IUPAC1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene
SMILESCCSc1ccc(C2(N=C=O)CC2)cc1
InChIInChI=1S/C12H13NOS/c1-2-15-11-5-3-10(4-6-11)12(7-8-12)13-9-14/h3-6H,2,7-8H2,1H3
InChIKeyNWELQHGKSBCGCT-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.12
Rot. Bonds4

About 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene

1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 105474604) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene
PubChem CID105474604
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene
SMILESCCSc1ccc(C2(N=C=O)CC2)cc1
InChIInChI=1S/C12H13NOS/c1-2-15-11-5-3-10(4-6-11)12(7-8-12)13-9-14/h3-6H,2,7-8H2,1H3
InChIKeyNWELQHGKSBCGCT-UHFFFAOYSA-N
XLogP3.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.12
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

1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
CID 84804939
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993
2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112519
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
CID 117429353
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene (CID 105474604) is 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene is CCSc1ccc(C2(N=C=O)CC2)cc1.
What is the InChIKey of 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is NWELQHGKSBCGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-2-15-11-5-3-10(4-6-11)12(7-8-12)13-9-14/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene?
1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 219.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 105474604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).