2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid

C12H12O3S2 — CID 117059488

IUPAC2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid
SMILESC=CCOC(=S)SC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O3S2/c1-2-8-15-12(16)17-10(11(13)14)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14)
InChIKeyIENSUMFXCPIPHQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.03
Rot. Bonds5

About 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid

2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid (PubChem CID 117059488) has the molecular formula C12H12O3S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid
PubChem CID117059488
Molecular FormulaC12H12O3S2
Molecular Weight268.36 g/mol
Exact Mass268.02
IUPAC Name2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid
SMILESC=CCOC(=S)SC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O3S2/c1-2-8-15-12(16)17-10(11(13)14)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14)
InChIKeyIENSUMFXCPIPHQ-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-2-prop-2-enylsulfanylacetic acid
CID 67041690
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
prop-2-enyl 2-phenylsulfanylacetate
CID 12778583
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
CID 67041651
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid?
The IUPAC name of 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid (CID 117059488) is 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid is C=CCOC(=S)SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid?
The InChIKey is IENSUMFXCPIPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S2/c1-2-8-15-12(16)17-10(11(13)14)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14).
What are the key properties of 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid?
2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid has a molecular weight of 268.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-prop-2-enoxycarbothioylsulfanylacetic acid is sourced from PubChem (CID 117059488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).