(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one

C18H22OS — CID 5467539

IUPAC(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
SMILESO=C1CCCCC/C=C2/CC[C@H](Sc3ccccc3)[C@@H]12
InChIInChI=1S/C18H22OS/c19-16-11-7-2-1-4-8-14-12-13-17(18(14)16)20-15-9-5-3-6-10-15/h3,5-6,8-10,17-18H,1-2,4,7,11-13H2/b14-8-/t17-,18+/m0/s1
InChIKeyKWXGJKUBWQUIKN-VECLJIIPSA-N
MW286.44 g/mol
LogP5.02
Rot. Bonds2

About (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one

(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one (PubChem CID 5467539) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one.

Molecular Properties

Compound Name(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
PubChem CID5467539
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one
SMILESO=C1CCCCC/C=C2/CC[C@H](Sc3ccccc3)[C@@H]12
InChIInChI=1S/C18H22OS/c19-16-11-7-2-1-4-8-14-12-13-17(18(14)16)20-15-9-5-3-6-10-15/h3,5-6,8-10,17-18H,1-2,4,7,11-13H2/b14-8-/t17-,18+/m0/s1
InChIKeyKWXGJKUBWQUIKN-VECLJIIPSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
The IUPAC name of (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one (CID 5467539) is (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one.
What is the SMILES notation for (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
The canonical SMILES for (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one is O=C1CCCCC/C=C2/CC[C@H](Sc3ccccc3)[C@@H]12.
What is the InChIKey of (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
The InChIKey is KWXGJKUBWQUIKN-VECLJIIPSA-N. The full InChI is InChI=1S/C18H22OS/c19-16-11-7-2-1-4-8-14-12-13-17(18(14)16)20-15-9-5-3-6-10-15/h3,5-6,8-10,17-18H,1-2,4,7,11-13H2/b14-8-/t17-,18+/m0/s1.
What are the key properties of (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one?
(3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one has a molecular weight of 286.44 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,10Z)-3-phenylsulfanyl-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulen-4-one is sourced from PubChem (CID 5467539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).