1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene

C13H16FNS — CID 21304347

IUPAC1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
SMILESCCCCCc1cc(C)c(N=C=S)c(F)c1
InChIInChI=1S/C13H16FNS/c1-3-4-5-6-11-7-10(2)13(15-9-16)12(14)8-11/h7-8H,3-6H2,1-2H3
InChIKeyPTMLIMDTMQJOKV-UHFFFAOYSA-N
MW237.34 g/mol
LogP4.60
Rot. Bonds5

About 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene

1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene (PubChem CID 21304347) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
PubChem CID21304347
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
SMILESCCCCCc1cc(C)c(N=C=S)c(F)c1
InChIInChI=1S/C13H16FNS/c1-3-4-5-6-11-7-10(2)13(15-9-16)12(14)8-11/h7-8H,3-6H2,1-2H3
InChIKeyPTMLIMDTMQJOKV-UHFFFAOYSA-N
XLogP4.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
1,3-difluoro-2,5-dipentylbenzene
CID 138738043
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
CID 171752246
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene
CID 20653964
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
2,6-dimethyl-4-pentylphenol
CID 22625507
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene (CID 21304347) is 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene is CCCCCc1cc(C)c(N=C=S)c(F)c1.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene?
The InChIKey is PTMLIMDTMQJOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNS/c1-3-4-5-6-11-7-10(2)13(15-9-16)12(14)8-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene?
1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene has a molecular weight of 237.34 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene is sourced from PubChem (CID 21304347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).