(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene

C19H24OS — CID 10447555

IUPAC(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene
SMILESC=CCOC1=C(Sc2ccccc2)[C@@]2(C)CCC[C@@]2(C)C1
InChIInChI=1S/C19H24OS/c1-4-13-20-16-14-18(2)11-8-12-19(18,3)17(16)21-15-9-6-5-7-10-15/h4-7,9-10H,1,8,11-14H2,2-3H3/t18-,19+/m0/s1
InChIKeyFKYTWZNQROEXFY-RBUKOAKNSA-N
MW300.47 g/mol
LogP5.79
Rot. Bonds5

About (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene

(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene (PubChem CID 10447555) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene.

Molecular Properties

Compound Name(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene
PubChem CID10447555
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene
SMILESC=CCOC1=C(Sc2ccccc2)[C@@]2(C)CCC[C@@]2(C)C1
InChIInChI=1S/C19H24OS/c1-4-13-20-16-14-18(2)11-8-12-19(18,3)17(16)21-15-9-6-5-7-10-15/h4-7,9-10H,1,8,11-14H2,2-3H3/t18-,19+/m0/s1
InChIKeyFKYTWZNQROEXFY-RBUKOAKNSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-2-(1-phenylsulfanylcyclopentyl)oxetane
CID 134992721
(2S,3aR)-2-ethenyl-3a-phenylsulfanyl-3,4,5,6-tetrahydro-2H-1-benzofuran
CID 10083870
(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
CID 11759315
2-(Cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene
CID 102587666

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene?
The IUPAC name of (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene (CID 10447555) is (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene.
What is the SMILES notation for (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene?
The canonical SMILES for (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene is C=CCOC1=C(Sc2ccccc2)[C@@]2(C)CCC[C@@]2(C)C1.
What is the InChIKey of (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene?
The InChIKey is FKYTWZNQROEXFY-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H24OS/c1-4-13-20-16-14-18(2)11-8-12-19(18,3)17(16)21-15-9-6-5-7-10-15/h4-7,9-10H,1,8,11-14H2,2-3H3/t18-,19+/m0/s1.
What are the key properties of (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene?
(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene has a molecular weight of 300.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene is sourced from PubChem (CID 10447555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).