3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol

C15H14O2S — CID 54974870

IUPAC3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CSCc2ccco2)cc1
InChIInChI=1S/C15H14O2S/c16-9-1-3-13-5-7-14(8-6-13)11-18-12-15-4-2-10-17-15/h2,4-8,10,16H,9,11-12H2
InChIKeyNOYDYXWAZPINNR-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol

3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 54974870) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID54974870
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CSCc2ccco2)cc1
InChIInChI=1S/C15H14O2S/c16-9-1-3-13-5-7-14(8-6-13)11-18-12-15-4-2-10-17-15/h2,4-8,10,16H,9,11-12H2
InChIKeyNOYDYXWAZPINNR-UHFFFAOYSA-N
XLogP3.06
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 54974870) is 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(CSCc2ccco2)cc1.
What is the InChIKey of 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is NOYDYXWAZPINNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-9-1-3-13-5-7-14(8-6-13)11-18-12-15-4-2-10-17-15/h2,4-8,10,16H,9,11-12H2.
What are the key properties of 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 258.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54974870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).