[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate

C18H30O4S3 — CID 139834242

IUPAC[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(SC(C)C)SC(C)(COC(=O)C=C)SC(C)C
InChIInChI=1S/C18H30O4S3/c1-9-15(19)21-11-17(7,23-13(3)4)25-18(8,24-14(5)6)12-22-16(20)10-2/h9-10,13-14H,1-2,11-12H2,3-8H3
InChIKeyPVVVSAVPGMISSQ-UHFFFAOYSA-N
MW406.64 g/mol
LogP4.89
Rot. Bonds12

About [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate

[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate (PubChem CID 139834242) has the molecular formula C18H30O4S3 and a molecular weight of 406.64 g/mol. Its IUPAC name is [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate
PubChem CID139834242
Molecular FormulaC18H30O4S3
Molecular Weight406.64 g/mol
Exact Mass406.13
IUPAC Name[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(SC(C)C)SC(C)(COC(=O)C=C)SC(C)C
InChIInChI=1S/C18H30O4S3/c1-9-15(19)21-11-17(7,23-13(3)4)25-18(8,24-14(5)6)12-22-16(20)10-2/h9-10,13-14H,1-2,11-12H2,3-8H3
InChIKeyPVVVSAVPGMISSQ-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.64
LogP ≤ 54.89
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

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 134426860
diethyl-methyl-(2-methyl-1-prop-2-enoyloxypropan-2-yl)azanium
CID 156790116
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
tert-butylsulfanylmethyl prop-2-enoate
CID 58422136

Frequently Asked Questions

What is the IUPAC name of [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate?
The IUPAC name of [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate (CID 139834242) is [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate.
What is the SMILES notation for [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate?
The canonical SMILES for [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate is C=CC(=O)OCC(C)(SC(C)C)SC(C)(COC(=O)C=C)SC(C)C.
What is the InChIKey of [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate?
The InChIKey is PVVVSAVPGMISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S3/c1-9-15(19)21-11-17(7,23-13(3)4)25-18(8,24-14(5)6)12-22-16(20)10-2/h9-10,13-14H,1-2,11-12H2,3-8H3.
What are the key properties of [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate?
[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate has a molecular weight of 406.64 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate is sourced from PubChem (CID 139834242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).