3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C18H18N2OS — CID 86901044

IUPAC3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1cc(SCc2noc3c2CCCC3)nc2ccccc12
InChIInChI=1S/C18H18N2OS/c1-12-10-18(19-15-8-4-2-6-13(12)15)22-11-16-14-7-3-5-9-17(14)21-20-16/h2,4,6,8,10H,3,5,7,9,11H2,1H3
InChIKeyPGCGTUPAZZMPBK-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.70
Rot. Bonds3

About 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901044) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901044
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1cc(SCc2noc3c2CCCC3)nc2ccccc12
InChIInChI=1S/C18H18N2OS/c1-12-10-18(19-15-8-4-2-6-13(12)15)22-11-16-14-7-3-5-9-17(14)21-20-16/h2,4,6,8,10H,3,5,7,9,11H2,1H3
InChIKeyPGCGTUPAZZMPBK-UHFFFAOYSA-N
XLogP4.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901044) is 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cc1cc(SCc2noc3c2CCCC3)nc2ccccc12.
What is the InChIKey of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is PGCGTUPAZZMPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-10-18(19-15-8-4-2-6-13(12)15)22-11-16-14-7-3-5-9-17(14)21-20-16/h2,4,6,8,10H,3,5,7,9,11H2,1H3.
What are the key properties of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 310.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).