(5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol

C10H11F3N2OS — CID 97036547

IUPAC(5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol
SMILESCSc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O
InChIInChI=1S/C10H11F3N2OS/c1-17-9-14-4-6-7(15-9)2-5(3-8(6)16)10(11,12)13/h4-5,8,16H,2-3H2,1H3/t5-,8-/m0/s1
InChIKeyYUPPQLAPSKQLTG-XNCJUZBTSA-N
MW264.27 g/mol
LogP2.36
Rot. Bonds1

About (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol

(5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol (PubChem CID 97036547) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol.

Molecular Properties

Compound Name(5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol
PubChem CID97036547
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name(5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol
SMILESCSc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O
InChIInChI=1S/C10H11F3N2OS/c1-17-9-14-4-6-7(15-9)2-5(3-8(6)16)10(11,12)13/h4-5,8,16H,2-3H2,1H3/t5-,8-/m0/s1
InChIKeyYUPPQLAPSKQLTG-XNCJUZBTSA-N
XLogP2.36
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
The IUPAC name of (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol (CID 97036547) is (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol.
What is the SMILES notation for (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
The canonical SMILES for (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol is CSc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O.
What is the InChIKey of (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
The InChIKey is YUPPQLAPSKQLTG-XNCJUZBTSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-17-9-14-4-6-7(15-9)2-5(3-8(6)16)10(11,12)13/h4-5,8,16H,2-3H2,1H3/t5-,8-/m0/s1.
What are the key properties of (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
(5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol has a molecular weight of 264.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-methylsulfanyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol is sourced from PubChem (CID 97036547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).