1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]

C15H26S — CID 22950276

IUPAC1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]
SMILESCC1SC(C)C2CC3(CCCCC3)CCC12
InChIInChI=1S/C15H26S/c1-11-13-6-9-15(7-4-3-5-8-15)10-14(13)12(2)16-11/h11-14H,3-10H2,1-2H3
InChIKeyUHNLKHZVXKWIMR-UHFFFAOYSA-N
MW238.44 g/mol
LogP4.88
Rot. Bonds

About 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]

1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane] (PubChem CID 22950276) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane].

Molecular Properties

Compound Name1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]
PubChem CID22950276
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]
SMILESCC1SC(C)C2CC3(CCCCC3)CCC12
InChIInChI=1S/C15H26S/c1-11-13-6-9-15(7-4-3-5-8-15)10-14(13)12(2)16-11/h11-14H,3-10H2,1-2H3
InChIKeyUHNLKHZVXKWIMR-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane] with MolForge

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Related Compounds

4,6-Dimethylperhydrodibenzothiophene
CID 86219056
Dodecahydro-dimethyldibenzothiophene
CID 176472696
4,7-Ethanobenzo[c]thiophene, octahydro-, cis-
CID 597731
(2R,6S)-4-thiatricyclo[5.2.2.02,6]undecane
CID 22217387
(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
CID 102573478
1,3,4,5,6,7-Hexamethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 22095284
1,3-Dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene
CID 23531371
2-Tert-butyl-3-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 60140320
3-Tert-butyl-2-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 68222349
2-(3-Tert-butylcyclohexyl)-5-methylthiolane
CID 70309258
7-Propan-2-yl-2-thiaspiro[4.5]decane
CID 118613117
6-Propan-2-yl-2-thiaspiro[4.5]decane
CID 118613212

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]?
The IUPAC name of 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane] (CID 22950276) is 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane].
What is the SMILES notation for 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]?
The canonical SMILES for 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane] is CC1SC(C)C2CC3(CCCCC3)CCC12.
What is the InChIKey of 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]?
The InChIKey is UHNLKHZVXKWIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-11-13-6-9-15(7-4-3-5-8-15)10-14(13)12(2)16-11/h11-14H,3-10H2,1-2H3.
What are the key properties of 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]?
1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane] has a molecular weight of 238.44 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane] is sourced from PubChem (CID 22950276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).