1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene

C12H16S — CID 135218215

IUPAC1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene
SMILESC1=CC2SC3=C(CCCC3)C2CC1
InChIInChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3,7,9,11H,1-2,4-6,8H2
InChIKeyKTYRPVDCQKKRTP-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.90
Rot. Bonds

About 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene

1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene (PubChem CID 135218215) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene
PubChem CID135218215
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene
SMILESC1=CC2SC3=C(CCCC3)C2CC1
InChIInChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3,7,9,11H,1-2,4-6,8H2
InChIKeyKTYRPVDCQKKRTP-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.90
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

3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
4-Ethyl-6-methyl-hexahydrodibenzothiophene
CID 129688281
3-Thiabicyclo[8,2,1]tridec-5-ene
CID 129779996
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
CID 134925316
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
5-(Trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium
CID 162565498
3-Cyclohex-2-en-1-ylthiane
CID 54372815
1,3,3a,4,5,6-Hexahydro-2-benzothiophene
CID 59881969
5-ethyl-3-methyl-2-[(Z)-prop-1-enyl]-3a,4,7,7a-tetrahydro-1-benzothiophene
CID 68355576
3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
CID 70994697
2,5a-Dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene
CID 71234804

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene (CID 135218215) is 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene is C1=CC2SC3=C(CCCC3)C2CC1.
What is the InChIKey of 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene?
The InChIKey is KTYRPVDCQKKRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h3,7,9,11H,1-2,4-6,8H2.
What are the key properties of 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene?
1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene has a molecular weight of 192.33 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5a,8,9,9a-octahydrodibenzothiophene is sourced from PubChem (CID 135218215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).