O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate

C33H60ClN3OS2 — CID 175826718

IUPACO-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate
SMILESCCCCCCCCCCCCCCCCCCSc1nc(Cl)nc(OC(=S)C(CCCC)CCCCCC)n1
InChIInChI=1S/C33H60ClN3OS2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-40-33-36-31(34)35-32(37-33)38-30(39)29(26-9-6-3)27-24-11-8-5-2/h29H,4-28H2,1-3H3
InChIKeyINADNIWNBCIDSK-UHFFFAOYSA-N
MW614.45 g/mol
LogP12.36
Rot. Bonds28

About O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate

O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate (PubChem CID 175826718) has the molecular formula C33H60ClN3OS2 and a molecular weight of 614.45 g/mol. Its IUPAC name is O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate.

Molecular Properties

Compound NameO-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate
PubChem CID175826718
Molecular FormulaC33H60ClN3OS2
Molecular Weight614.45 g/mol
Exact Mass613.39
IUPAC NameO-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate
SMILESCCCCCCCCCCCCCCCCCCSc1nc(Cl)nc(OC(=S)C(CCCC)CCCCCC)n1
InChIInChI=1S/C33H60ClN3OS2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-40-33-36-31(34)35-32(37-33)38-30(39)29(26-9-6-3)27-24-11-8-5-2/h29H,4-28H2,1-3H3
InChIKeyINADNIWNBCIDSK-UHFFFAOYSA-N
XLogP12.36
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate with MolForge

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Related Compounds

2-chloro-4-pentylsulfanyl-6-propan-2-yloxy-1,3,5-triazine
CID 107751046
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
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-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine
CID 107751314
tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
CID 157483893
2,4-dichloro-6-(3-methylbutylsulfanyl)-1,3,5-triazine
CID 107751337
N-ethyl-4-pentylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 107765332
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
4-methoxy-6-pentylsulfanyl-1,3,5-triazin-2-amine
CID 107765408
2-chloro-4,6-dioctadecoxy-1,3,5-triazine
CID 14236381

Frequently Asked Questions

What is the IUPAC name of O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate?
The IUPAC name of O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate (CID 175826718) is O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate.
What is the SMILES notation for O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate?
The canonical SMILES for O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate is CCCCCCCCCCCCCCCCCCSc1nc(Cl)nc(OC(=S)C(CCCC)CCCCCC)n1.
What is the InChIKey of O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate?
The InChIKey is INADNIWNBCIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60ClN3OS2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-40-33-36-31(34)35-32(37-33)38-30(39)29(26-9-6-3)27-24-11-8-5-2/h29H,4-28H2,1-3H3.
What are the key properties of O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate?
O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate has a molecular weight of 614.45 g/mol, XLogP of 12.36, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate is sourced from PubChem (CID 175826718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).