(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde

C20H26OS — CID 177465028

IUPAC(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde
SMILESO=C[C@]12CCC[C@@]1(C1CCCC1)[C@@H](Sc1ccccc1)CC2
InChIInChI=1S/C20H26OS/c21-15-19-12-6-13-20(19,16-7-4-5-8-16)18(11-14-19)22-17-9-2-1-3-10-17/h1-3,9-10,15-16,18H,4-8,11-14H2/t18-,19+,20+/m0/s1
InChIKeyAUXOYRJEANRZLL-XUVXKRRUSA-N
MW314.49 g/mol
LogP5.49
Rot. Bonds4

About (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde

(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde (PubChem CID 177465028) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde.

Molecular Properties

Compound Name(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde
PubChem CID177465028
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde
SMILESO=C[C@]12CCC[C@@]1(C1CCCC1)[C@@H](Sc1ccccc1)CC2
InChIInChI=1S/C20H26OS/c21-15-19-12-6-13-20(19,16-7-4-5-8-16)18(11-14-19)22-17-9-2-1-3-10-17/h1-3,9-10,15-16,18H,4-8,11-14H2/t18-,19+,20+/m0/s1
InChIKeyAUXOYRJEANRZLL-XUVXKRRUSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134905809
1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one
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(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
(1-cyclopropylcyclopropyl)sulfanylbenzene
CID 10774057
1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 70597597
4-phenylsulfanyloxane-4-carbaldehyde
CID 23238585
(2-chlorocyclohexyl)sulfanylbenzene
CID 12568364
6,6-dimethyl-5-phenylsulfanylpiperidin-2-one
CID 11736485
(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10518754
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
1-cyclononyl-2-phenylsulfanylazonane
CID 70505831

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde?
The IUPAC name of (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde (CID 177465028) is (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde.
What is the SMILES notation for (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde?
The canonical SMILES for (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde is O=C[C@]12CCC[C@@]1(C1CCCC1)[C@@H](Sc1ccccc1)CC2.
What is the InChIKey of (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde?
The InChIKey is AUXOYRJEANRZLL-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H26OS/c21-15-19-12-6-13-20(19,16-7-4-5-8-16)18(11-14-19)22-17-9-2-1-3-10-17/h1-3,9-10,15-16,18H,4-8,11-14H2/t18-,19+,20+/m0/s1.
What are the key properties of (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde?
(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde has a molecular weight of 314.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde is sourced from PubChem (CID 177465028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).