1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol

C19H18OS — CID 102473498

IUPAC1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccccc1SC/C=C(\C)c1ccccc1
InChIInChI=1S/C19H18OS/c1-3-18(20)17-11-7-8-12-19(17)21-14-13-15(2)16-9-5-4-6-10-16/h1,4-13,18,20H,14H2,2H3/b15-13+
InChIKeyVCRPYXQYLJIUIX-FYWRMAATSA-N
MW294.42 g/mol
LogP4.55
Rot. Bonds5

About 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol

1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol (PubChem CID 102473498) has the molecular formula C19H18OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol
PubChem CID102473498
Molecular FormulaC19H18OS
Molecular Weight294.42 g/mol
Exact Mass294.11
IUPAC Name1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccccc1SC/C=C(\C)c1ccccc1
InChIInChI=1S/C19H18OS/c1-3-18(20)17-11-7-8-12-19(17)21-14-13-15(2)16-9-5-4-6-10-16/h1,4-13,18,20H,14H2,2H3/b15-13+
InChIKeyVCRPYXQYLJIUIX-FYWRMAATSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.55
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

1-[2-(2-methylprop-1-enyl)phenyl]prop-2-yn-1-ol
CID 102255156
5-phenylhex-4-en-1-yn-3-ol
CID 130127782
[(Z)-4-bromobut-2-en-2-yl]benzene
CID 68809722
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728
1-naphthalen-1-ylprop-2-yn-1-ol
CID 12661155
1-[2-(phenylselanylmethoxy)phenyl]prop-2-yn-1-ol
CID 10591551
4-methylhex-2-en-2-ylbenzene
CID 76543432
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
iodomethane;(Z)-3-phenylbut-2-en-1-ol;zinc
CID 135060356
4-phenylpent-3-ene-1,2-diol
CID 67185961
(1S)-1-(4-phenylphenyl)prop-2-yn-1-ol
CID 129371328
1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol
CID 107103388

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol (CID 102473498) is 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol is C#CC(O)c1ccccc1SC/C=C(\C)c1ccccc1.
What is the InChIKey of 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol?
The InChIKey is VCRPYXQYLJIUIX-FYWRMAATSA-N. The full InChI is InChI=1S/C19H18OS/c1-3-18(20)17-11-7-8-12-19(17)21-14-13-15(2)16-9-5-4-6-10-16/h1,4-13,18,20H,14H2,2H3/b15-13+.
What are the key properties of 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol?
1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol has a molecular weight of 294.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-phenylbut-2-enyl]sulfanylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102473498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).