4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol

C11H13FS — CID 170477843

IUPAC4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
SMILESCc1c(F)cccc1C=CCCS
InChIInChI=1S/C11H13FS/c1-9-10(5-2-3-8-13)6-4-7-11(9)12/h2,4-7,13H,3,8H2,1H3
InChIKeyNXIALQOYMZIMRG-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.47
Rot. Bonds3

About 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol

4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol (PubChem CID 170477843) has the molecular formula C11H13FS and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
PubChem CID170477843
Molecular FormulaC11H13FS
Molecular Weight196.29 g/mol
Exact Mass196.07
IUPAC Name4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
SMILESCc1c(F)cccc1C=CCCS
InChIInChI=1S/C11H13FS/c1-9-10(5-2-3-8-13)6-4-7-11(9)12/h2,4-7,13H,3,8H2,1H3
InChIKeyNXIALQOYMZIMRG-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
4-(3-fluoro-2-methylphenyl)but-3-enenitrile
CID 170799207
4-(3-fluoro-2-nitrophenyl)but-3-ene-1-thiol
CID 170478743
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170478823
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
4-(2,3-dichlorophenyl)but-3-ene-1-thiol
CID 170477864
4-(2-fluoro-3-methylphenyl)but-3-en-1-amine
CID 170486516
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol (CID 170477843) is 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol is Cc1c(F)cccc1C=CCCS.
What is the InChIKey of 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol?
The InChIKey is NXIALQOYMZIMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FS/c1-9-10(5-2-3-8-13)6-4-7-11(9)12/h2,4-7,13H,3,8H2,1H3.
What are the key properties of 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol?
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol has a molecular weight of 196.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170477843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).