3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol

C13H14FNO2S — CID 117421634

IUPAC3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
SMILESCSc1c(O)ccc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C13H14FNO2S/c1-18-12-10(17)5-4-9(11(12)14)13(15-8-16)6-2-3-7-13/h4-5,17H,2-3,6-7H2,1H3
InChIKeyIESNGSGPQCXNLR-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.36
Rot. Bonds3

About 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol

3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol (PubChem CID 117421634) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol.

Molecular Properties

Compound Name3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
PubChem CID117421634
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
SMILESCSc1c(O)ccc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C13H14FNO2S/c1-18-12-10(17)5-4-9(11(12)14)13(15-8-16)6-2-3-7-13/h4-5,17H,2-3,6-7H2,1H3
InChIKeyIESNGSGPQCXNLR-UHFFFAOYSA-N
XLogP3.36
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol?
The IUPAC name of 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol (CID 117421634) is 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol.
What is the SMILES notation for 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol?
The canonical SMILES for 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol is CSc1c(O)ccc(C2(N=C=O)CCCC2)c1F.
What is the InChIKey of 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol?
The InChIKey is IESNGSGPQCXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-18-12-10(17)5-4-9(11(12)14)13(15-8-16)6-2-3-7-13/h4-5,17H,2-3,6-7H2,1H3.
What are the key properties of 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol?
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol has a molecular weight of 267.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol is sourced from PubChem (CID 117421634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).