3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol

C13H16OS — CID 103520071

IUPAC3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
SMILESCC(O)C(C)SCC#Cc1ccccc1
InChIInChI=1S/C13H16OS/c1-11(14)12(2)15-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,10H2,1-2H3
InChIKeyHBKARARNRUZEDP-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.54
Rot. Bonds3

About 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol

3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol (PubChem CID 103520071) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
PubChem CID103520071
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
SMILESCC(O)C(C)SCC#Cc1ccccc1
InChIInChI=1S/C13H16OS/c1-11(14)12(2)15-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,10H2,1-2H3
InChIKeyHBKARARNRUZEDP-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.54
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

4-methylpent-1-ynylbenzene
CID 12861410
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
CID 141415978
1-phenyldec-1-yn-4-ol
CID 15174596
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
CID 2228846
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
(2S)-6-phenylhex-5-yn-2-amine
CID 71351501
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
CID 107770628
N-(2-hydroxypropyl)-3-phenylprop-2-ynamide
CID 43501186
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol?
The IUPAC name of 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol (CID 103520071) is 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol.
What is the SMILES notation for 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol?
The canonical SMILES for 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol is CC(O)C(C)SCC#Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol?
The InChIKey is HBKARARNRUZEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-11(14)12(2)15-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,10H2,1-2H3.
What are the key properties of 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol?
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol has a molecular weight of 220.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol is sourced from PubChem (CID 103520071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).