2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine

C21H35Cl2N3S — CID 163547885

IUPAC2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine
SMILESCCCCCCCC/C=C\CCCCCCCCSc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C21H35Cl2N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h9-10H,2-8,11-18H2,1H3/b10-9-
InChIKeyFGPFPTQSIAPAPA-KTKRTIGZSA-N
MW432.51 g/mol
LogP8.31
Rot. Bonds17

About 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine

2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine (PubChem CID 163547885) has the molecular formula C21H35Cl2N3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine
PubChem CID163547885
Molecular FormulaC21H35Cl2N3S
Molecular Weight432.51 g/mol
Exact Mass431.19
IUPAC Name2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine
SMILESCCCCCCCC/C=C\CCCCCCCCSc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C21H35Cl2N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h9-10H,2-8,11-18H2,1H3/b10-9-
InChIKeyFGPFPTQSIAPAPA-KTKRTIGZSA-N
XLogP8.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine with MolForge

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Related Compounds

8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol
CID 164898661
6-[(4-chloro-6-tetradecylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]hexan-1-ol
CID 164898666
4-chloro-N-methyl-6-octylsulfanyl-1,3,5-triazin-2-amine
CID 167281206
2-chloro-4-pentylsulfanyl-6-propan-2-yloxy-1,3,5-triazine
CID 107751046
docos-5-ene
CID 54227700
nonadec-5-ene
CID 543596
heptadeca-5,9-diene
CID 123203573
(5E,9E)-nonacosa-5,9-diene
CID 56936191
(Z)-tricos-11-ene
CID 5356790
nonacos-6-ene
CID 25200821
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine?
The IUPAC name of 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine (CID 163547885) is 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine.
What is the SMILES notation for 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine?
The canonical SMILES for 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine is CCCCCCCC/C=C\CCCCCCCCSc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine?
The InChIKey is FGPFPTQSIAPAPA-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H35Cl2N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h9-10H,2-8,11-18H2,1H3/b10-9-.
What are the key properties of 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine?
2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine has a molecular weight of 432.51 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine is sourced from PubChem (CID 163547885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).