3-methanethioylsulfanyl-3-phenylpropanoic acid

C10H10O2S2 — CID 88758933

IUPAC3-methanethioylsulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(SC=S)c1ccccc1
InChIInChI=1S/C10H10O2S2/c11-10(12)6-9(14-7-13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)
InChIKeyLUAYMMSUOHAGHE-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds5

About 3-methanethioylsulfanyl-3-phenylpropanoic acid

3-methanethioylsulfanyl-3-phenylpropanoic acid (PubChem CID 88758933) has the molecular formula C10H10O2S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-methanethioylsulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-methanethioylsulfanyl-3-phenylpropanoic acid
PubChem CID88758933
Molecular FormulaC10H10O2S2
Molecular Weight226.32 g/mol
Exact Mass226.01
IUPAC Name3-methanethioylsulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(SC=S)c1ccccc1
InChIInChI=1S/C10H10O2S2/c11-10(12)6-9(14-7-13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)
InChIKeyLUAYMMSUOHAGHE-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
CID 63098049
2-phenylbutanedioic acid
CID 161009404
3-chloro-3-phenylpropanoic acid
CID 22742526
(3S)-3-phenylpent-4-enoic acid
CID 92981953
(2-imidazol-1-yl-1-phenylethyl) methanedithioate
CID 21421121
4-methyl-3-phenylpentanoic acid
CID 3249521
europium;tris(2-phenylbutanedioic acid)
CID 156846982
3-ethyl-4-phenylpentanoic acid
CID 57075927
4-cyclopropyl-3-phenylbutanoic acid
CID 19827393
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
3,4-diphenylhexanoic acid
CID 153127747

Frequently Asked Questions

What is the IUPAC name of 3-methanethioylsulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-methanethioylsulfanyl-3-phenylpropanoic acid (CID 88758933) is 3-methanethioylsulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-methanethioylsulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-methanethioylsulfanyl-3-phenylpropanoic acid is O=C(O)CC(SC=S)c1ccccc1.
What is the InChIKey of 3-methanethioylsulfanyl-3-phenylpropanoic acid?
The InChIKey is LUAYMMSUOHAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c11-10(12)6-9(14-7-13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12).
What are the key properties of 3-methanethioylsulfanyl-3-phenylpropanoic acid?
3-methanethioylsulfanyl-3-phenylpropanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanethioylsulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 88758933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).