8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline

C19H23NOS — CID 14281273

IUPAC8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline
SMILESCCCCOc1ccc(SC2CCCc3cccnc32)cc1
InChIInChI=1S/C19H23NOS/c1-2-3-14-21-16-9-11-17(12-10-16)22-18-8-4-6-15-7-5-13-20-19(15)18/h5,7,9-13,18H,2-4,6,8,14H2,1H3
InChIKeyLXXCTTXRIFAHKE-UHFFFAOYSA-N
MW313.47 g/mol
LogP5.43
Rot. Bonds6

About 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline

8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline (PubChem CID 14281273) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline
PubChem CID14281273
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline
SMILESCCCCOc1ccc(SC2CCCc3cccnc32)cc1
InChIInChI=1S/C19H23NOS/c1-2-3-14-21-16-9-11-17(12-10-16)22-18-8-4-6-15-7-5-13-20-19(15)18/h5,7,9-13,18H,2-4,6,8,14H2,1H3
InChIKeyLXXCTTXRIFAHKE-UHFFFAOYSA-N
XLogP5.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-phenylsulfanyl-5,6,7,8-tetrahydroquinoline;hydrochloride
CID 14281267
8-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline;hydrochloride
CID 14281248
N-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)pentan-1-amine
CID 79748892
8-pentan-2-yl-5,6,7,8-tetrahydroquinoline
CID 67125718
1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-amine
CID 105007437
1-(5,6,7,8-tetrahydroquinolin-8-yl)hexylhydrazine
CID 105320905
1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-amine
CID 79748417
N-propyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-amine
CID 79748838
N-(3-ethoxypropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79080293
(8R)-8-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 58752937
(8S)-8-fluoro-5,6,7,8-tetrahydroquinoline
CID 164583093
(8R)-8-fluoro-5,6,7,8-tetrahydroquinoline
CID 162400504

Frequently Asked Questions

What is the IUPAC name of 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline (CID 14281273) is 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline is CCCCOc1ccc(SC2CCCc3cccnc32)cc1.
What is the InChIKey of 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline?
The InChIKey is LXXCTTXRIFAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-2-3-14-21-16-9-11-17(12-10-16)22-18-8-4-6-15-7-5-13-20-19(15)18/h5,7,9-13,18H,2-4,6,8,14H2,1H3.
What are the key properties of 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline?
8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline has a molecular weight of 313.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-butoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 14281273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).