(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol

C7H14N2OS — CID 149237539

IUPAC(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol
SMILESCC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21
InChIInChI=1S/C7H14N2OS/c1-2-5-6-4(3-11-5)8-7(10)9-6/h4-10H,2-3H2,1H3/t4-,5-,6-,7?/m0/s1
InChIKeyXLNFKFXPBRSYLO-OGCTWPHMSA-N
MW174.27 g/mol
LogP-0.28
Rot. Bonds1

About (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol

(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol (PubChem CID 149237539) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol
PubChem CID149237539
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol
SMILESCC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21
InChIInChI=1S/C7H14N2OS/c1-2-5-6-4(3-11-5)8-7(10)9-6/h4-10H,2-3H2,1H3/t4-,5-,6-,7?/m0/s1
InChIKeyXLNFKFXPBRSYLO-OGCTWPHMSA-N
XLogP-0.28
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol
CID 167005513
5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
CID 143104149
(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 123353535
5,6-diethyl-1,4-dithian-2-ol
CID 58105778
(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid
CID 158285735
3-[2-[(1R,7S,8S)-4-oxa-9-thia-2,6-diazatricyclo[5.3.0.03,5]decan-8-yl]ethyl]oxiran-2-amine
CID 163454621
2,4-diethyl-1,3-thiazolidine
CID 66229819
5-ethyl-1,4-dithian-2-ol
CID 58105841
(4S,5R)-5-ethyl-4-methylthiolan-2-ol
CID 118119174
6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one
CID 163931938
3-cyclopropyl-5-ethyl-2-methylthiomorpholine
CID 66227956
6-ethyl-5-hydroxythiomorpholin-2-one
CID 142235038

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol?
The IUPAC name of (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol (CID 149237539) is (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol.
What is the SMILES notation for (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol?
The canonical SMILES for (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol is CC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol?
The InChIKey is XLNFKFXPBRSYLO-OGCTWPHMSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-2-5-6-4(3-11-5)8-7(10)9-6/h4-10H,2-3H2,1H3/t4-,5-,6-,7?/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol?
(3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol has a molecular weight of 174.27 g/mol, XLogP of -0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-2-ol is sourced from PubChem (CID 149237539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).