6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline

C19H23NS — CID 57208211

IUPAC6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
SMILESCCCCc1ccc(SC2C=C3C=CC=NC3CC2)cc1
InChIInChI=1S/C19H23NS/c1-2-3-5-15-7-9-17(10-8-15)21-18-11-12-19-16(14-18)6-4-13-20-19/h4,6-10,13-14,18-19H,2-3,5,11-12H2,1H3
InChIKeyGLNOZYZCIMFNKN-UHFFFAOYSA-N
MW297.47 g/mol
LogP5.22
Rot. Bonds5

About 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline

6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline (PubChem CID 57208211) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline.

Molecular Properties

Compound Name6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
PubChem CID57208211
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
SMILESCCCCc1ccc(SC2C=C3C=CC=NC3CC2)cc1
InChIInChI=1S/C19H23NS/c1-2-3-5-15-7-9-17(10-8-15)21-18-11-12-19-16(14-18)6-4-13-20-19/h4,6-10,13-14,18-19H,2-3,5,11-12H2,1H3
InChIKeyGLNOZYZCIMFNKN-UHFFFAOYSA-N
XLogP5.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
The IUPAC name of 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline (CID 57208211) is 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline.
What is the SMILES notation for 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
The canonical SMILES for 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline is CCCCc1ccc(SC2C=C3C=CC=NC3CC2)cc1.
What is the InChIKey of 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
The InChIKey is GLNOZYZCIMFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-2-3-5-15-7-9-17(10-8-15)21-18-11-12-19-16(14-18)6-4-13-20-19/h4,6-10,13-14,18-19H,2-3,5,11-12H2,1H3.
What are the key properties of 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline has a molecular weight of 297.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline is sourced from PubChem (CID 57208211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).