1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene

C12H18S — CID 135218339

IUPAC1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene
SMILESC1=C2C(CCC1)SC1CCCCC21
InChIInChI=1S/C12H18S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h5,10-12H,1-4,6-8H2
InChIKeyJYKKQGJGWNEVCQ-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.77
Rot. Bonds

About 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene

1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene (PubChem CID 135218339) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene
PubChem CID135218339
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene
SMILESC1=C2C(CCC1)SC1CCCCC21
InChIInChI=1S/C12H18S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h5,10-12H,1-4,6-8H2
InChIKeyJYKKQGJGWNEVCQ-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2(4aH)-Naphthalenone, 3,4,5,6,7,8-hexahydro-, dithiaethylene acetal
CID 607700
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
4-Ethyl-6-methyl-hexahydrodibenzothiophene
CID 129688281
5-(Trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium
CID 162565498
Spiro(bicyclo[4.3.0]non-6-ene)-7,2'-(1,3-dithiolane)
CID 592347
Spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]
CID 10378359
1,3,3a,4,5,6-Hexahydro-2-benzothiophene
CID 59881969
6-Methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophene
CID 89166432
2-[(4S)-4-methylcyclohexen-1-yl]thiolane
CID 90274210
5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-1-benzothiophene
CID 90796311
6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-1-benzothiophene
CID 91506574
1,2,3,4,7,8,9,9a-Octahydrodibenzothiophene
CID 132204595

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene (CID 135218339) is 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene is C1=C2C(CCC1)SC1CCCCC21.
What is the InChIKey of 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene?
The InChIKey is JYKKQGJGWNEVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h5,10-12H,1-4,6-8H2.
What are the key properties of 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene?
1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene has a molecular weight of 194.34 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5a,6,7,8,9b-decahydrodibenzothiophene is sourced from PubChem (CID 135218339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).