(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene

C15H24S — CID 134484567

IUPAC(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene
SMILESC[C@@H]1[C@H]2C(SC3CCC=C[C@H]32)[C@H](C)C[C@@H]1C
InChIInChI=1S/C15H24S/c1-9-8-10(2)15-14(11(9)3)12-6-4-5-7-13(12)16-15/h4,6,9-15H,5,7-8H2,1-3H3/t9-,10+,11-,12+,13?,14+,15?/m0/s1
InChIKeyVTFZFCDHNDCCSL-GJENTYHWSA-N
MW236.42 g/mol
LogP4.36
Rot. Bonds

About (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene

(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene (PubChem CID 134484567) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene.

Molecular Properties

Compound Name(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene
PubChem CID134484567
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene
SMILESC[C@@H]1[C@H]2C(SC3CCC=C[C@H]32)[C@H](C)C[C@@H]1C
InChIInChI=1S/C15H24S/c1-9-8-10(2)15-14(11(9)3)12-6-4-5-7-13(12)16-15/h4,6,9-15H,5,7-8H2,1-3H3/t9-,10+,11-,12+,13?,14+,15?/m0/s1
InChIKeyVTFZFCDHNDCCSL-GJENTYHWSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene?
The IUPAC name of (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene (CID 134484567) is (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene.
What is the SMILES notation for (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene?
The canonical SMILES for (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene is C[C@@H]1[C@H]2C(SC3CCC=C[C@H]32)[C@H](C)C[C@@H]1C.
What is the InChIKey of (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene?
The InChIKey is VTFZFCDHNDCCSL-GJENTYHWSA-N. The full InChI is InChI=1S/C15H24S/c1-9-8-10(2)15-14(11(9)3)12-6-4-5-7-13(12)16-15/h4,6,9-15H,5,7-8H2,1-3H3/t9-,10+,11-,12+,13?,14+,15?/m0/s1.
What are the key properties of (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene?
(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene has a molecular weight of 236.42 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene is sourced from PubChem (CID 134484567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).