(4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol

C14H20OS — CID 54759912

IUPAC(4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol
SMILESCC1(C)CCC[C@@]2(C)c3sccc3[C@H](O)[C@@H]12
InChIInChI=1S/C14H20OS/c1-13(2)6-4-7-14(3)11(13)10(15)9-5-8-16-12(9)14/h5,8,10-11,15H,4,6-7H2,1-3H3/t10-,11-,14+/m0/s1
InChIKeyFBVJBBUTFGIEEE-COPLHBTASA-N
MW236.38 g/mol
LogP3.88
Rot. Bonds

About (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol

(4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol (PubChem CID 54759912) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol.

Molecular Properties

Compound Name(4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol
PubChem CID54759912
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol
SMILESCC1(C)CCC[C@@]2(C)c3sccc3[C@H](O)[C@@H]12
InChIInChI=1S/C14H20OS/c1-13(2)6-4-7-14(3)11(13)10(15)9-5-8-16-12(9)14/h5,8,10-11,15H,4,6-7H2,1-3H3/t10-,11-,14+/m0/s1
InChIKeyFBVJBBUTFGIEEE-COPLHBTASA-N
XLogP3.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol?
The IUPAC name of (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol (CID 54759912) is (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol.
What is the SMILES notation for (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol?
The canonical SMILES for (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol is CC1(C)CCC[C@@]2(C)c3sccc3[C@H](O)[C@@H]12.
What is the InChIKey of (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol?
The InChIKey is FBVJBBUTFGIEEE-COPLHBTASA-N. The full InChI is InChI=1S/C14H20OS/c1-13(2)6-4-7-14(3)11(13)10(15)9-5-8-16-12(9)14/h5,8,10-11,15H,4,6-7H2,1-3H3/t10-,11-,14+/m0/s1.
What are the key properties of (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol?
(4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol has a molecular weight of 236.38 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-b]thiophen-4-ol is sourced from PubChem (CID 54759912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).