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

C16H17NS — CID 67932852

IUPAC6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
SMILESCc1ccc(SC2C=C3C=CC=NC3CC2)cc1
InChIInChI=1S/C16H17NS/c1-12-4-6-14(7-5-12)18-15-8-9-16-13(11-15)3-2-10-17-16/h2-7,10-11,15-16H,8-9H2,1H3
InChIKeyNXBQRQGOWRVQPY-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.19
Rot. Bonds2

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

6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline (PubChem CID 67932852) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
PubChem CID67932852
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
SMILESCc1ccc(SC2C=C3C=CC=NC3CC2)cc1
InChIInChI=1S/C16H17NS/c1-12-4-6-14(7-5-12)18-15-8-9-16-13(11-15)3-2-10-17-16/h2-7,10-11,15-16H,8-9H2,1H3
InChIKeyNXBQRQGOWRVQPY-UHFFFAOYSA-N
XLogP4.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline (CID 67932852) is 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline is Cc1ccc(SC2C=C3C=CC=NC3CC2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
The InChIKey is NXBQRQGOWRVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-12-4-6-14(7-5-12)18-15-8-9-16-13(11-15)3-2-10-17-16/h2-7,10-11,15-16H,8-9H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline?
6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline has a molecular weight of 255.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline is sourced from PubChem (CID 67932852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).