(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol

C12H18OS — CID 23262639

IUPAC(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol
SMILESC#C[C@]1(O)C[C@@H](C)S[C@H]2CCCC[C@@H]21
InChIInChI=1S/C12H18OS/c1-3-12(13)8-9(2)14-11-7-5-4-6-10(11)12/h1,9-11,13H,4-8H2,2H3/t9-,10+,11+,12+/m1/s1
InChIKeyHMMPBKORGPXTEU-RHYQMDGZSA-N
MW210.34 g/mol
LogP2.43
Rot. Bonds

About (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol

(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol (PubChem CID 23262639) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol.

Molecular Properties

Compound Name(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol
PubChem CID23262639
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol
SMILESC#C[C@]1(O)C[C@@H](C)S[C@H]2CCCC[C@@H]21
InChIInChI=1S/C12H18OS/c1-3-12(13)8-9(2)14-11-7-5-4-6-10(11)12/h1,9-11,13H,4-8H2,2H3/t9-,10+,11+,12+/m1/s1
InChIKeyHMMPBKORGPXTEU-RHYQMDGZSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol 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,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol?
The IUPAC name of (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol (CID 23262639) is (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol.
What is the SMILES notation for (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol?
The canonical SMILES for (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol is C#C[C@]1(O)C[C@@H](C)S[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol?
The InChIKey is HMMPBKORGPXTEU-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-12(13)8-9(2)14-11-7-5-4-6-10(11)12/h1,9-11,13H,4-8H2,2H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol?
(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol has a molecular weight of 210.34 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol is sourced from PubChem (CID 23262639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).