2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid

C11H16O2S — CID 154609096

IUPAC2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid
SMILESC=CCC1CSC[C@@H](CC(=O)O)C1=C
InChIInChI=1S/C11H16O2S/c1-3-4-9-6-14-7-10(8(9)2)5-11(12)13/h3,9-10H,1-2,4-7H2,(H,12,13)/t9?,10-/m1/s1
InChIKeyAVVSXBJFBYOSBC-QVDQXJPCSA-N
MW212.31 g/mol
LogP2.57
Rot. Bonds4

About 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid

2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid (PubChem CID 154609096) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid
PubChem CID154609096
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid
SMILESC=CCC1CSC[C@@H](CC(=O)O)C1=C
InChIInChI=1S/C11H16O2S/c1-3-4-9-6-14-7-10(8(9)2)5-11(12)13/h3,9-10H,1-2,4-7H2,(H,12,13)/t9?,10-/m1/s1
InChIKeyAVVSXBJFBYOSBC-QVDQXJPCSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid (CID 154609096) is 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid is C=CCC1CSC[C@@H](CC(=O)O)C1=C.
What is the InChIKey of 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid?
The InChIKey is AVVSXBJFBYOSBC-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-4-9-6-14-7-10(8(9)2)5-11(12)13/h3,9-10H,1-2,4-7H2,(H,12,13)/t9?,10-/m1/s1.
What are the key properties of 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid?
2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid has a molecular weight of 212.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid is sourced from PubChem (CID 154609096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).