8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol

C21H38ClN3OS2 — CID 164898661

IUPAC8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol
SMILESCCCCCCCCCCSc1nc(Cl)nc(SCCCCCCCCO)n1
InChIInChI=1S/C21H38ClN3OS2/c1-2-3-4-5-6-8-11-14-17-27-20-23-19(22)24-21(25-20)28-18-15-12-9-7-10-13-16-26/h26H,2-18H2,1H3
InChIKeyNBMUURDUPXDIFI-UHFFFAOYSA-N
MW448.14 g/mol
LogP7.18
Rot. Bonds19

About 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol

8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol (PubChem CID 164898661) has the molecular formula C21H38ClN3OS2 and a molecular weight of 448.14 g/mol. Its IUPAC name is 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol.

Molecular Properties

Compound Name8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol
PubChem CID164898661
Molecular FormulaC21H38ClN3OS2
Molecular Weight448.14 g/mol
Exact Mass447.21
IUPAC Name8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol
SMILESCCCCCCCCCCSc1nc(Cl)nc(SCCCCCCCCO)n1
InChIInChI=1S/C21H38ClN3OS2/c1-2-3-4-5-6-8-11-14-17-27-20-23-19(22)24-21(25-20)28-18-15-12-9-7-10-13-16-26/h26H,2-18H2,1H3
InChIKeyNBMUURDUPXDIFI-UHFFFAOYSA-N
XLogP7.18
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.14
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-chloro-6-tetradecylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]hexan-1-ol
CID 164898666
2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine
CID 163547885
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
O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate
CID 175826718
azane;nonan-1-ol
CID 87249483
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
8-pentylsulfanyloctan-1-ol
CID 86658436
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
CID 157483893
azane;decan-1-ol;hydrate
CID 174925863

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol?
The IUPAC name of 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol (CID 164898661) is 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol.
What is the SMILES notation for 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol?
The canonical SMILES for 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol is CCCCCCCCCCSc1nc(Cl)nc(SCCCCCCCCO)n1.
What is the InChIKey of 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol?
The InChIKey is NBMUURDUPXDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38ClN3OS2/c1-2-3-4-5-6-8-11-14-17-27-20-23-19(22)24-21(25-20)28-18-15-12-9-7-10-13-16-26/h26H,2-18H2,1H3.
What are the key properties of 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol?
8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol has a molecular weight of 448.14 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol is sourced from PubChem (CID 164898661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).