(4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one

C15H19NOS — CID 22865074

IUPAC(4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)C3=CCC(=S)C=C3CC[C@@H]12
InChIInChI=1S/C15H19NOS/c1-15-8-7-14(17)16(2)13(15)6-3-10-9-11(18)4-5-12(10)15/h5,9,13H,3-4,6-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyRXANUKHACGTWNI-UKRRQHHQSA-N
MW261.39 g/mol
LogP3.03
Rot. Bonds

About (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one

(4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one (PubChem CID 22865074) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one
PubChem CID22865074
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name(4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)C3=CCC(=S)C=C3CC[C@@H]12
InChIInChI=1S/C15H19NOS/c1-15-8-7-14(17)16(2)13(15)6-3-10-9-11(18)4-5-12(10)15/h5,9,13H,3-4,6-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyRXANUKHACGTWNI-UKRRQHHQSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one (CID 22865074) is (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)C3=CCC(=S)C=C3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is RXANUKHACGTWNI-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H19NOS/c1-15-8-7-14(17)16(2)13(15)6-3-10-9-11(18)4-5-12(10)15/h5,9,13H,3-4,6-8H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one?
(4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 261.39 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4,10b-dimethyl-8-sulfanylidene-1,2,4a,5,6,9-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 22865074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).