4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline

C16H17ClN2OS — CID 40560238

IUPAC4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline
SMILESCc1ccc(C[S@](=O)c2nc(Cl)c3c(n2)CCCC3)cc1
InChIInChI=1S/C16H17ClN2OS/c1-11-6-8-12(9-7-11)10-21(20)16-18-14-5-3-2-4-13(14)15(17)19-16/h6-9H,2-5,10H2,1H3/t21-/m0/s1
InChIKeyOHOMOVURKZFFQL-NRFANRHFSA-N
MW320.85 g/mol
LogP3.63
Rot. Bonds3

About 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline

4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline (PubChem CID 40560238) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline
PubChem CID40560238
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline
SMILESCc1ccc(C[S@](=O)c2nc(Cl)c3c(n2)CCCC3)cc1
InChIInChI=1S/C16H17ClN2OS/c1-11-6-8-12(9-7-11)10-21(20)16-18-14-5-3-2-4-13(14)15(17)19-16/h6-9H,2-5,10H2,1H3/t21-/m0/s1
InChIKeyOHOMOVURKZFFQL-NRFANRHFSA-N
XLogP3.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline (CID 40560238) is 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline is Cc1ccc(C[S@](=O)c2nc(Cl)c3c(n2)CCCC3)cc1.
What is the InChIKey of 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline?
The InChIKey is OHOMOVURKZFFQL-NRFANRHFSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-6-8-12(9-7-11)10-21(20)16-18-14-5-3-2-4-13(14)15(17)19-16/h6-9H,2-5,10H2,1H3/t21-/m0/s1.
What are the key properties of 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline?
4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline has a molecular weight of 320.85 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(S)-(4-methylphenyl)methylsulfinyl]-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 40560238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).