[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol

C6H3Cl6N3S — CID 123212647

IUPAC[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol
SMILESSCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H3Cl6N3S/c7-5(8,9)3-13-2(1-16)14-4(15-3)6(10,11)12/h16H,1H2
InChIKeyDAJQMZAXMQDPPP-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.95
Rot. Bonds1

About [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol

[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol (PubChem CID 123212647) has the molecular formula C6H3Cl6N3S and a molecular weight of 361.90 g/mol. Its IUPAC name is [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol.

Molecular Properties

Compound Name[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol
PubChem CID123212647
Molecular FormulaC6H3Cl6N3S
Molecular Weight361.90 g/mol
Exact Mass358.82
IUPAC Name[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol
SMILESSCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H3Cl6N3S/c7-5(8,9)3-13-2(1-16)14-4(15-3)6(10,11)12/h16H,1H2
InChIKeyDAJQMZAXMQDPPP-UHFFFAOYSA-N
XLogP3.95
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol?
The IUPAC name of [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol (CID 123212647) is [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol.
What is the SMILES notation for [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol?
The canonical SMILES for [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol is SCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol?
The InChIKey is DAJQMZAXMQDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl6N3S/c7-5(8,9)3-13-2(1-16)14-4(15-3)6(10,11)12/h16H,1H2.
What are the key properties of [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol?
[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol has a molecular weight of 361.90 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]methanethiol is sourced from PubChem (CID 123212647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).