8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

C16H20S — CID 102040121

IUPAC8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESc1ccc(SC2=C3CCCCC3CCC2)cc1
InChIInChI=1S/C16H20S/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-3,9-10,13H,4-8,11-12H2
InChIKeyQIFGVNFKBXBQCH-UHFFFAOYSA-N
MW244.40 g/mol
LogP5.41
Rot. Bonds2

About 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 102040121) has the molecular formula C16H20S and a molecular weight of 244.40 g/mol. Its IUPAC name is 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID102040121
Molecular FormulaC16H20S
Molecular Weight244.40 g/mol
Exact Mass244.13
IUPAC Name8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESc1ccc(SC2=C3CCCCC3CCC2)cc1
InChIInChI=1S/C16H20S/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-3,9-10,13H,4-8,11-12H2
InChIKeyQIFGVNFKBXBQCH-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 12753766
(4-methyl-2-phenylsulfanylcyclopenten-1-yl)sulfanylbenzene
CID 24977178
(4-phenylcyclohexen-1-yl)sulfanylbenzene
CID 10945388
5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole
CID 21454038
1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene
CID 10377541
cyclopentylbenzene;iron
CID 158512704
(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine
CID 177450432
CID 66690055
CID 66690055
(6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
CID 101172552
(1R)-6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 59021705
(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium
CID 147928547
N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide
CID 10779804

Frequently Asked Questions

What is the IUPAC name of 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 102040121) is 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is c1ccc(SC2=C3CCCCC3CCC2)cc1.
What is the InChIKey of 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is QIFGVNFKBXBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-3,9-10,13H,4-8,11-12H2.
What are the key properties of 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 244.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 102040121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).