1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene

C14H24S — CID 23531371

IUPAC1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene
SMILESCC1SC(C)C2CC3CCCCC3CC12
InChIInChI=1S/C14H24S/c1-9-13-7-11-5-3-4-6-12(11)8-14(13)10(2)15-9/h9-14H,3-8H2,1-2H3
InChIKeyHKCQQNBLMBJUPM-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.34
Rot. Bonds

About 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene

1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene (PubChem CID 23531371) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene.

Molecular Properties

Compound Name1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene
PubChem CID23531371
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene
SMILESCC1SC(C)C2CC3CCCCC3CC12
InChIInChI=1S/C14H24S/c1-9-13-7-11-5-3-4-6-12(11)8-14(13)10(2)15-9/h9-14H,3-8H2,1-2H3
InChIKeyHKCQQNBLMBJUPM-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 86219056
Thiagonane
CID 129775710
Perhydrophenanthrothiophene
CID 129850127
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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-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]
CID 22950276
2-(Butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58719040
2-(4-Octylcyclohexyl)-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-b]thiophene
CID 68353182
2-Cyclohexyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-b]thiophene
CID 89938793
3-Methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 122521348

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene?
The IUPAC name of 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene (CID 23531371) is 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene.
What is the SMILES notation for 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene?
The canonical SMILES for 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene is CC1SC(C)C2CC3CCCCC3CC12.
What is the InChIKey of 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene?
The InChIKey is HKCQQNBLMBJUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S/c1-9-13-7-11-5-3-4-6-12(11)8-14(13)10(2)15-9/h9-14H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene?
1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene has a molecular weight of 224.41 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophene is sourced from PubChem (CID 23531371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).