4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol

C11H12F2OS — CID 170478645

IUPAC4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
SMILESCOc1c(F)cc(F)cc1C=CCCS
InChIInChI=1S/C11H12F2OS/c1-14-11-8(4-2-3-5-15)6-9(12)7-10(11)13/h2,4,6-7,15H,3,5H2,1H3
InChIKeyTZUKHGASUMSMPI-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.31
Rot. Bonds4

About 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol

4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol (PubChem CID 170478645) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
PubChem CID170478645
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
SMILESCOc1c(F)cc(F)cc1C=CCCS
InChIInChI=1S/C11H12F2OS/c1-14-11-8(4-2-3-5-15)6-9(12)7-10(11)13/h2,4,6-7,15H,3,5H2,1H3
InChIKeyTZUKHGASUMSMPI-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
CID 170499449
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol
CID 170478403
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
(E)-3-(3-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354
3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol
CID 169455021
4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
CID 170478636
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
CID 170478614
(E)-3-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]prop-2-en-1-amine
CID 117333667
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol (CID 170478645) is 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol is COc1c(F)cc(F)cc1C=CCCS.
What is the InChIKey of 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol?
The InChIKey is TZUKHGASUMSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-14-11-8(4-2-3-5-15)6-9(12)7-10(11)13/h2,4,6-7,15H,3,5H2,1H3.
What are the key properties of 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol?
4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol has a molecular weight of 230.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).