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

C17H14ClFOS — CID 103289440

IUPAC3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(CSCc2ccccc2Cl)ccc1F
InChIInChI=1S/C17H14ClFOS/c18-16-6-2-1-4-15(16)12-21-11-13-7-8-17(19)14(10-13)5-3-9-20/h1-2,4,6-8,10,20H,9,11-12H2
InChIKeyNEPSQAVVVRYUJL-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.26
Rot. Bonds4

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

3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 103289440) has the molecular formula C17H14ClFOS and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID103289440
Molecular FormulaC17H14ClFOS
Molecular Weight320.82 g/mol
Exact Mass320.04
IUPAC Name3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(CSCc2ccccc2Cl)ccc1F
InChIInChI=1S/C17H14ClFOS/c18-16-6-2-1-4-15(16)12-21-11-13-7-8-17(19)14(10-13)5-3-9-20/h1-2,4,6-8,10,20H,9,11-12H2
InChIKeyNEPSQAVVVRYUJL-UHFFFAOYSA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62764872
1-chloro-2-[(4-iodophenyl)methylsulfanylmethyl]benzene
CID 103289356
1-bromo-3-[(2-chlorophenyl)methylsulfanylmethyl]benzene
CID 103599900
3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
CID 103289404
[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]methanol
CID 103290841
4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile
CID 103825985
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
CID 94804911
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
3-[5-(cyclobutyloxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62141595
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 54970221

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol (CID 103289440) is 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1cc(CSCc2ccccc2Cl)ccc1F.
What is the InChIKey of 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is NEPSQAVVVRYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFOS/c18-16-6-2-1-4-15(16)12-21-11-13-7-8-17(19)14(10-13)5-3-9-20/h1-2,4,6-8,10,20H,9,11-12H2.
What are the key properties of 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol?
3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 320.82 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 103289440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).