3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol

C14H17FOS — CID 54974432

IUPAC3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCCCSCc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H17FOS/c1-2-3-9-17-11-12-6-7-14(15)13(10-12)5-4-8-16/h6-7,10,16H,2-3,8-9,11H2,1H3
InChIKeyAFDFCKNKEWUDRS-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.20
Rot. Bonds5

About 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol

3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 54974432) has the molecular formula C14H17FOS and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID54974432
Molecular FormulaC14H17FOS
Molecular Weight252.35 g/mol
Exact Mass252.10
IUPAC Name3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCCCSCc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H17FOS/c1-2-3-9-17-11-12-6-7-14(15)13(10-12)5-4-8-16/h6-7,10,16H,2-3,8-9,11H2,1H3
InChIKeyAFDFCKNKEWUDRS-UHFFFAOYSA-N
XLogP3.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 103289440
3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284667
3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 54970221
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881810
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 79483023
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974433
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62764872

Frequently Asked Questions

What is the IUPAC name of 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol (CID 54974432) is 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol is CCCCSCc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is AFDFCKNKEWUDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FOS/c1-2-3-9-17-11-12-6-7-14(15)13(10-12)5-4-8-16/h6-7,10,16H,2-3,8-9,11H2,1H3.
What are the key properties of 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol?
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 252.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54974432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).