(2-hepta-1,3,5-triynylsulfanylphenyl)methanol

C14H10OS — CID 20621339

IUPAC(2-hepta-1,3,5-triynylsulfanylphenyl)methanol
SMILESCC#CC#CC#CSc1ccccc1CO
InChIInChI=1S/C14H10OS/c1-2-3-4-5-8-11-16-14-10-7-6-9-13(14)12-15/h6-7,9-10,15H,12H2,1H3
InChIKeyKMYNNSNCZIQLGN-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.26
Rot. Bonds2

About (2-hepta-1,3,5-triynylsulfanylphenyl)methanol

(2-hepta-1,3,5-triynylsulfanylphenyl)methanol (PubChem CID 20621339) has the molecular formula C14H10OS and a molecular weight of 226.30 g/mol. Its IUPAC name is (2-hepta-1,3,5-triynylsulfanylphenyl)methanol.

Molecular Properties

Compound Name(2-hepta-1,3,5-triynylsulfanylphenyl)methanol
PubChem CID20621339
Molecular FormulaC14H10OS
Molecular Weight226.30 g/mol
Exact Mass226.05
IUPAC Name(2-hepta-1,3,5-triynylsulfanylphenyl)methanol
SMILESCC#CC#CC#CSc1ccccc1CO
InChIInChI=1S/C14H10OS/c1-2-3-4-5-8-11-16-14-10-7-6-9-13(14)12-15/h6-7,9-10,15H,12H2,1H3
InChIKeyKMYNNSNCZIQLGN-UHFFFAOYSA-N
XLogP2.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.26
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

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4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of (2-hepta-1,3,5-triynylsulfanylphenyl)methanol?
The IUPAC name of (2-hepta-1,3,5-triynylsulfanylphenyl)methanol (CID 20621339) is (2-hepta-1,3,5-triynylsulfanylphenyl)methanol.
What is the SMILES notation for (2-hepta-1,3,5-triynylsulfanylphenyl)methanol?
The canonical SMILES for (2-hepta-1,3,5-triynylsulfanylphenyl)methanol is CC#CC#CC#CSc1ccccc1CO.
What is the InChIKey of (2-hepta-1,3,5-triynylsulfanylphenyl)methanol?
The InChIKey is KMYNNSNCZIQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10OS/c1-2-3-4-5-8-11-16-14-10-7-6-9-13(14)12-15/h6-7,9-10,15H,12H2,1H3.
What are the key properties of (2-hepta-1,3,5-triynylsulfanylphenyl)methanol?
(2-hepta-1,3,5-triynylsulfanylphenyl)methanol has a molecular weight of 226.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hepta-1,3,5-triynylsulfanylphenyl)methanol is sourced from PubChem (CID 20621339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).