1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol

C12H13FOS — CID 66071996

IUPAC1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol
SMILESCC#CCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8,11,14H,4,9H2,1H3
InChIKeyZMPULVUPKNGKRR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.69
Rot. Bonds4

About 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol

1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol (PubChem CID 66071996) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol
PubChem CID66071996
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol
SMILESCC#CCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8,11,14H,4,9H2,1H3
InChIKeyZMPULVUPKNGKRR-UHFFFAOYSA-N
XLogP2.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol 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-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
CID 113317842
1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol
CID 104803944
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
1-(2-chloro-4-fluorophenyl)hex-4-yn-2-ol
CID 63035454
1-(2,6-difluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 114931542
1-propan-2-ylsulfanylhex-4-yn-2-ol
CID 65134287
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
(S)-(4-ethylsulfanylphenyl)-(4-fluorophenyl)methanol
CID 7154353
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol?
The IUPAC name of 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol (CID 66071996) is 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol is CC#CCC(O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol?
The InChIKey is ZMPULVUPKNGKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8,11,14H,4,9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol?
1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol has a molecular weight of 224.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanylhex-4-yn-2-ol is sourced from PubChem (CID 66071996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).