2-(3-phenylbut-3-enylsulfanyl)ethanol

C12H16OS — CID 141421838

IUPAC2-(3-phenylbut-3-enylsulfanyl)ethanol
SMILESC=C(CCSCCO)c1ccccc1
InChIInChI=1S/C12H16OS/c1-11(7-9-14-10-8-13)12-5-3-2-4-6-12/h2-6,13H,1,7-10H2
InChIKeyHZRNPZJCWCJPRJ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.82
Rot. Bonds6

About 2-(3-phenylbut-3-enylsulfanyl)ethanol

2-(3-phenylbut-3-enylsulfanyl)ethanol (PubChem CID 141421838) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(3-phenylbut-3-enylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(3-phenylbut-3-enylsulfanyl)ethanol
PubChem CID141421838
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-(3-phenylbut-3-enylsulfanyl)ethanol
SMILESC=C(CCSCCO)c1ccccc1
InChIInChI=1S/C12H16OS/c1-11(7-9-14-10-8-13)12-5-3-2-4-6-12/h2-6,13H,1,7-10H2
InChIKeyHZRNPZJCWCJPRJ-UHFFFAOYSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-1-en-2-ylbenzene
CID 521761
3-phenylbut-3-enoxymethanol
CID 177419469
CID 101454794
CID 101454794
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
3-phenylbut-3-enoxysilane
CID 173347407
1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
CID 88682976
benzoic acid;2-phenylsulfanylethanol
CID 71357973
4-phenylpent-4-enoic acid;phosphenous acid
CID 175528610
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
trimethoxy(3-phenylbut-3-enyl)silane
CID 66830761
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol
CID 70406109

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylbut-3-enylsulfanyl)ethanol?
The IUPAC name of 2-(3-phenylbut-3-enylsulfanyl)ethanol (CID 141421838) is 2-(3-phenylbut-3-enylsulfanyl)ethanol.
What is the SMILES notation for 2-(3-phenylbut-3-enylsulfanyl)ethanol?
The canonical SMILES for 2-(3-phenylbut-3-enylsulfanyl)ethanol is C=C(CCSCCO)c1ccccc1.
What is the InChIKey of 2-(3-phenylbut-3-enylsulfanyl)ethanol?
The InChIKey is HZRNPZJCWCJPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-11(7-9-14-10-8-13)12-5-3-2-4-6-12/h2-6,13H,1,7-10H2.
What are the key properties of 2-(3-phenylbut-3-enylsulfanyl)ethanol?
2-(3-phenylbut-3-enylsulfanyl)ethanol has a molecular weight of 208.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylbut-3-enylsulfanyl)ethanol is sourced from PubChem (CID 141421838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).