(2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid

C10H16O2S — CID 89095681

IUPAC(2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid
SMILESC=CCCC[C@]1(C)CS[C@H]1C(=O)O
InChIInChI=1S/C10H16O2S/c1-3-4-5-6-10(2)7-13-8(10)9(11)12/h3,8H,1,4-7H2,2H3,(H,11,12)/t8-,10+/m0/s1
InChIKeyOUCKPBGDLYBVIT-WCBMZHEXSA-N
MW200.30 g/mol
LogP2.55
Rot. Bonds5

About (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid

(2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid (PubChem CID 89095681) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid
PubChem CID89095681
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name(2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid
SMILESC=CCCC[C@]1(C)CS[C@H]1C(=O)O
InChIInChI=1S/C10H16O2S/c1-3-4-5-6-10(2)7-13-8(10)9(11)12/h3,8H,1,4-7H2,2H3,(H,11,12)/t8-,10+/m0/s1
InChIKeyOUCKPBGDLYBVIT-WCBMZHEXSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid (CID 89095681) is (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid is C=CCCC[C@]1(C)CS[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid?
The InChIKey is OUCKPBGDLYBVIT-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O2S/c1-3-4-5-6-10(2)7-13-8(10)9(11)12/h3,8H,1,4-7H2,2H3,(H,11,12)/t8-,10+/m0/s1.
What are the key properties of (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid?
(2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid has a molecular weight of 200.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-3-pent-4-enylthietane-2-carboxylic acid is sourced from PubChem (CID 89095681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).