lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate

C11H11LiO2S — CID 67041651

IUPAClithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
SMILESC=CCS[C@H](C(=O)[O-])c1ccccc1.[Li+]
InChIInChI=1S/C11H12O2S.Li/c1-2-8-14-10(11(12)13)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,12,13);/q;+1/p-1/t10-;/m0./s1
InChIKeyLBEYPWMVJABHLY-PPHPATTJSA-M
MW214.21 g/mol
LogP-1.60
Rot. Bonds5

About lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate

lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate (PubChem CID 67041651) has the molecular formula C11H11LiO2S and a molecular weight of 214.21 g/mol. Its IUPAC name is lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate.

Molecular Properties

Compound Namelithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
PubChem CID67041651
Molecular FormulaC11H11LiO2S
Molecular Weight214.21 g/mol
Exact Mass214.06
IUPAC Namelithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
SMILESC=CCS[C@H](C(=O)[O-])c1ccccc1.[Li+]
InChIInChI=1S/C11H12O2S.Li/c1-2-8-14-10(11(12)13)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,12,13);/q;+1/p-1/t10-;/m0./s1
InChIKeyLBEYPWMVJABHLY-PPHPATTJSA-M
XLogP-1.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-2-prop-2-enylsulfanylacetic acid
CID 67041690
4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate
CID 159730003
2-phenyloctadecanoate
CID 22742145
2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid
CID 117059488
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
(2S)-2,3-diphenylpropanoate
CID 6993748
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate?
The IUPAC name of lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate (CID 67041651) is lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate.
What is the SMILES notation for lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate?
The canonical SMILES for lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate is C=CCS[C@H](C(=O)[O-])c1ccccc1.[Li+].
What is the InChIKey of lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate?
The InChIKey is LBEYPWMVJABHLY-PPHPATTJSA-M. The full InChI is InChI=1S/C11H12O2S.Li/c1-2-8-14-10(11(12)13)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,12,13);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate?
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate has a molecular weight of 214.21 g/mol, XLogP of -1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate is sourced from PubChem (CID 67041651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).