1,2,3,4,4a,5a-hexahydrodibenzothiophene

C12H14S — CID 71357657

IUPAC1,2,3,4,4a,5a-hexahydrodibenzothiophene
SMILESC1=CC2=C3CCCCC3SC2C=C1
InChIInChI=1S/C12H14S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,11-12H,2,4,6,8H2
InChIKeyWDWCNEBLQHCZHC-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.47
Rot. Bonds

About 1,2,3,4,4a,5a-hexahydrodibenzothiophene

1,2,3,4,4a,5a-hexahydrodibenzothiophene (PubChem CID 71357657) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 1,2,3,4,4a,5a-hexahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,4a,5a-hexahydrodibenzothiophene
PubChem CID71357657
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name1,2,3,4,4a,5a-hexahydrodibenzothiophene
SMILESC1=CC2=C3CCCCC3SC2C=C1
InChIInChI=1S/C12H14S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,11-12H,2,4,6,8H2
InChIKeyWDWCNEBLQHCZHC-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5a-hexahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,4a,5a-hexahydrodibenzothiophene (CID 71357657) is 1,2,3,4,4a,5a-hexahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,4a,5a-hexahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,4a,5a-hexahydrodibenzothiophene is C1=CC2=C3CCCCC3SC2C=C1.
What is the InChIKey of 1,2,3,4,4a,5a-hexahydrodibenzothiophene?
The InChIKey is WDWCNEBLQHCZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,11-12H,2,4,6,8H2.
What are the key properties of 1,2,3,4,4a,5a-hexahydrodibenzothiophene?
1,2,3,4,4a,5a-hexahydrodibenzothiophene has a molecular weight of 190.31 g/mol, XLogP of 3.47, 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-hexahydrodibenzothiophene is sourced from PubChem (CID 71357657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).