[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate

C16H26O4S3 — CID 174829829

IUPAC[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CSCC(OC(=O)C(=C)C)SCC)SCC
InChIInChI=1S/C16H26O4S3/c1-7-22-13(19-15(17)11(3)4)9-21-10-14(23-8-2)20-16(18)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3
InChIKeyYLKLPPQWELDRGH-UHFFFAOYSA-N
MW378.58 g/mol
LogP4.12
Rot. Bonds12

About [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate

[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate (PubChem CID 174829829) has the molecular formula C16H26O4S3 and a molecular weight of 378.58 g/mol. Its IUPAC name is [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
PubChem CID174829829
Molecular FormulaC16H26O4S3
Molecular Weight378.58 g/mol
Exact Mass378.10
IUPAC Name[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CSCC(OC(=O)C(=C)C)SCC)SCC
InChIInChI=1S/C16H26O4S3/c1-7-22-13(19-15(17)11(3)4)9-21-10-14(23-8-2)20-16(18)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3
InChIKeyYLKLPPQWELDRGH-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 23044369
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
CID 175309883
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174917305
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate (CID 174829829) is [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CSCC(OC(=O)C(=C)C)SCC)SCC.
What is the InChIKey of [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate?
The InChIKey is YLKLPPQWELDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S3/c1-7-22-13(19-15(17)11(3)4)9-21-10-14(23-8-2)20-16(18)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3.
What are the key properties of [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate?
[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate has a molecular weight of 378.58 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 174829829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).