2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate

C18H34N2O3S3 — CID 170107981

IUPAC2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCCC)SSN(CCCC)CCOCC1CS1
InChIInChI=1S/C18H34N2O3S3/c1-4-7-9-19(11-13-22-15-17-16-24-17)25-26-20(10-8-5-2)12-14-23-18(21)6-3/h6,17H,3-5,7-16H2,1-2H3
InChIKeyILPCWASWYFAPDV-UHFFFAOYSA-N
MW422.68 g/mol
LogP4.26
Rot. Bonds18

About 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate

2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate (PubChem CID 170107981) has the molecular formula C18H34N2O3S3 and a molecular weight of 422.68 g/mol. Its IUPAC name is 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate
PubChem CID170107981
Molecular FormulaC18H34N2O3S3
Molecular Weight422.68 g/mol
Exact Mass422.17
IUPAC Name2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CCCC)SSN(CCCC)CCOCC1CS1
InChIInChI=1S/C18H34N2O3S3/c1-4-7-9-19(11-13-22-15-17-16-24-17)25-26-20(10-8-5-2)12-14-23-18(21)6-3/h6,17H,3-5,7-16H2,1-2H3
InChIKeyILPCWASWYFAPDV-UHFFFAOYSA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate with MolForge

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Related Compounds

N-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]-N-[2-(thiiran-2-ylmethoxy)ethyl]butan-1-amine
CID 170107968
2-(dihexylamino)ethyl prop-2-enoate
CID 54463333
2-[acetyl(propyl)amino]ethyl prop-2-enoate
CID 118477118
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 87796229
2-[methyl(2-methylheptan-2-yl)amino]ethyl prop-2-enoate
CID 89177334

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate (CID 170107981) is 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCN(CCCC)SSN(CCCC)CCOCC1CS1.
What is the InChIKey of 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate?
The InChIKey is ILPCWASWYFAPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S3/c1-4-7-9-19(11-13-22-15-17-16-24-17)25-26-20(10-8-5-2)12-14-23-18(21)6-3/h6,17H,3-5,7-16H2,1-2H3.
What are the key properties of 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate?
2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate has a molecular weight of 422.68 g/mol, XLogP of 4.26, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 170107981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).