(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol

C13H19ClN3OS+ — CID 6929882

IUPAC(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol
SMILESC[C@H](O)C[NH+]1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C13H18ClN3OS/c1-10(18)6-17-8-15-13(16-9-17)19-7-11-2-4-12(14)5-3-11/h2-5,10,18H,6-9H2,1H3,(H,15,16)/p+1/t10-/m0/s1
InChIKeyIHHXGMULTGRQKF-JTQLQIEISA-O
MW300.83 g/mol
LogP0.71
Rot. Bonds4

About (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol

(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol (PubChem CID 6929882) has the molecular formula C13H19ClN3OS+ and a molecular weight of 300.83 g/mol. Its IUPAC name is (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol
PubChem CID6929882
Molecular FormulaC13H19ClN3OS+
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol
SMILESC[C@H](O)C[NH+]1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C13H18ClN3OS/c1-10(18)6-17-8-15-13(16-9-17)19-7-11-2-4-12(14)5-3-11/h2-5,10,18H,6-9H2,1H3,(H,15,16)/p+1/t10-/m0/s1
InChIKeyIHHXGMULTGRQKF-JTQLQIEISA-O
XLogP0.71
TPSA49.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol?
The IUPAC name of (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol (CID 6929882) is (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol is C[C@H](O)C[NH+]1CN=C(SCc2ccc(Cl)cc2)NC1.
What is the InChIKey of (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol?
The InChIKey is IHHXGMULTGRQKF-JTQLQIEISA-O. The full InChI is InChI=1S/C13H18ClN3OS/c1-10(18)6-17-8-15-13(16-9-17)19-7-11-2-4-12(14)5-3-11/h2-5,10,18H,6-9H2,1H3,(H,15,16)/p+1/t10-/m0/s1.
What are the key properties of (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol?
(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol has a molecular weight of 300.83 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol is sourced from PubChem (CID 6929882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).