1,2,3,4,7,8-hexahydrodibenzothiophene

C12H14S — CID 135218371

IUPAC1,2,3,4,7,8-hexahydrodibenzothiophene
SMILESC1=c2sc3c(c2=CCC1)CCCC3
InChIInChI=1S/C12H14S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h5,7H,1-4,6,8H2
InChIKeyKKPCYBQKSVOPAH-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.98
Rot. Bonds

About 1,2,3,4,7,8-hexahydrodibenzothiophene

1,2,3,4,7,8-hexahydrodibenzothiophene (PubChem CID 135218371) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 1,2,3,4,7,8-hexahydrodibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,7,8-hexahydrodibenzothiophene
PubChem CID135218371
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name1,2,3,4,7,8-hexahydrodibenzothiophene
SMILESC1=c2sc3c(c2=CCC1)CCCC3
InChIInChI=1S/C12H14S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h5,7H,1-4,6,8H2
InChIKeyKKPCYBQKSVOPAH-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
CID 90932941
8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one
CID 12724351
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
3-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 45117633
8-chloro-1,2,3,4-tetrahydrodibenzothiophene
CID 54320978
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366265
3-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 71670777
ethane;2,3,4,8-tetrahydro-1H-cyclohepta[b][1]benzothiole
CID 143281168
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
CID 6424413
3-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 145481792
4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
CID 5307012

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8-hexahydrodibenzothiophene?
The IUPAC name of 1,2,3,4,7,8-hexahydrodibenzothiophene (CID 135218371) is 1,2,3,4,7,8-hexahydrodibenzothiophene.
What is the SMILES notation for 1,2,3,4,7,8-hexahydrodibenzothiophene?
The canonical SMILES for 1,2,3,4,7,8-hexahydrodibenzothiophene is C1=c2sc3c(c2=CCC1)CCCC3.
What is the InChIKey of 1,2,3,4,7,8-hexahydrodibenzothiophene?
The InChIKey is KKPCYBQKSVOPAH-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/h5,7H,1-4,6,8H2.
What are the key properties of 1,2,3,4,7,8-hexahydrodibenzothiophene?
1,2,3,4,7,8-hexahydrodibenzothiophene has a molecular weight of 190.31 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,8-hexahydrodibenzothiophene is sourced from PubChem (CID 135218371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).