1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene

C15H19NOS2 — CID 117473717

IUPAC1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
SMILESCSc1cc(C2(N=C=O)CCCC2)c(SC)cc1C
InChIInChI=1S/C15H19NOS2/c1-11-8-14(19-3)12(9-13(11)18-2)15(16-10-17)6-4-5-7-15/h8-9H,4-7H2,1-3H3
InChIKeySNGIULHLPNRASU-UHFFFAOYSA-N
MW293.46 g/mol
LogP4.54
Rot. Bonds4

About 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene

1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene (PubChem CID 117473717) has the molecular formula C15H19NOS2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
PubChem CID117473717
Molecular FormulaC15H19NOS2
Molecular Weight293.46 g/mol
Exact Mass293.09
IUPAC Name1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
SMILESCSc1cc(C2(N=C=O)CCCC2)c(SC)cc1C
InChIInChI=1S/C15H19NOS2/c1-11-8-14(19-3)12(9-13(11)18-2)15(16-10-17)6-4-5-7-15/h8-9H,4-7H2,1-3H3
InChIKeySNGIULHLPNRASU-UHFFFAOYSA-N
XLogP4.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
CID 117407885
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene (CID 117473717) is 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene is CSc1cc(C2(N=C=O)CCCC2)c(SC)cc1C.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene?
The InChIKey is SNGIULHLPNRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS2/c1-11-8-14(19-3)12(9-13(11)18-2)15(16-10-17)6-4-5-7-15/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene?
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene has a molecular weight of 293.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene is sourced from PubChem (CID 117473717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).