1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane

C16H32S — CID 143808707

IUPAC1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane
SMILESC1CCC2C(C1)SC1CCCCC12.CC.CC
InChIInChI=1S/C12H20S.2C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2/h9-12H,1-8H2;2*1-2H3
InChIKeyILJGJPATWWIFES-UHFFFAOYSA-N
MW256.50 g/mol
LogP5.90
Rot. Bonds

About 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane

1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane (PubChem CID 143808707) has the molecular formula C16H32S and a molecular weight of 256.50 g/mol. Its IUPAC name is 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane.

Molecular Properties

Compound Name1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane
PubChem CID143808707
Molecular FormulaC16H32S
Molecular Weight256.50 g/mol
Exact Mass256.22
IUPAC Name1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane
SMILESC1CCC2C(C1)SC1CCCCC12.CC.CC
InChIInChI=1S/C12H20S.2C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2/h9-12H,1-8H2;2*1-2H3
InChIKeyILJGJPATWWIFES-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
Neomenthylsulfide
CID 129699848
4,6-Difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 118136331
4,6-Difluoro-3-methyl-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 142604642
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
Dodecahydro-dimethyldibenzothiophene
CID 176472696
2-Propyloctahydro-1-benzothiophene
CID 587940
8-n-Hexyl-cis-7-thiabicyclo[4.3.0]nonane
CID 588058
2,3-Dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 12575101
2-Ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 13225231
3,6-Dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 20583883

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
The IUPAC name of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane (CID 143808707) is 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane.
What is the SMILES notation for 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
The canonical SMILES for 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane is C1CCC2C(C1)SC1CCCCC12.CC.CC.
What is the InChIKey of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
The InChIKey is ILJGJPATWWIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S.2C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2/h9-12H,1-8H2;2*1-2H3.
What are the key properties of 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane?
1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane has a molecular weight of 256.50 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene;ethane is sourced from PubChem (CID 143808707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).