(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C21H31NOS — CID 126634230

IUPAC(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1C(C1CCSCC1)N2
InChIInChI=1S/C21H31NOS/c1-2-3-4-5-15-6-7-19-18(14-15)21-17(8-11-23-21)20(22-19)16-9-12-24-13-10-16/h6-7,14,16-17,20-22H,2-5,8-13H2,1H3/t17-,20?,21-/m0/s1
InChIKeyBTZXWVWFOPBUPF-ZPWCZAOQSA-N
MW345.55 g/mol
LogP5.43
Rot. Bonds5

About (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 126634230) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID126634230
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC Name(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1C(C1CCSCC1)N2
InChIInChI=1S/C21H31NOS/c1-2-3-4-5-15-6-7-19-18(14-15)21-17(8-11-23-21)20(22-19)16-9-12-24-13-10-16/h6-7,14,16-17,20-22H,2-5,8-13H2,1H3/t17-,20?,21-/m0/s1
InChIKeyBTZXWVWFOPBUPF-ZPWCZAOQSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 71655613
(3aS,4S,9bS)-8-ethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 6544293
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 26367934
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666954
4-octyl-2-(oxiran-2-yl)phenol
CID 23290631
(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 51689850
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877
2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid
CID 70804122
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
CID 101173420
2-cyclobutyl-1-fluoro-4-pentylbenzene
CID 143474890
N-(4-pentylphenyl)oxepan-4-amine
CID 65076671
2-(4-methylcyclohexyl)-4-pentyl-1-phenylbenzene
CID 175040539

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 126634230) is (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1C(C1CCSCC1)N2.
What is the InChIKey of (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is BTZXWVWFOPBUPF-ZPWCZAOQSA-N. The full InChI is InChI=1S/C21H31NOS/c1-2-3-4-5-15-6-7-19-18(14-15)21-17(8-11-23-21)20(22-19)16-9-12-24-13-10-16/h6-7,14,16-17,20-22H,2-5,8-13H2,1H3/t17-,20?,21-/m0/s1.
What are the key properties of (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 345.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 126634230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).