1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate

C19H36O2S3 — CID 174330604

IUPAC1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CSSSCCCCCCCCCCCC
InChIInChI=1S/C19H36O2S3/c1-4-7-8-9-10-11-12-13-14-15-16-22-24-23-17-18(5-2)21-19(20)6-3/h6,18H,3-5,7-17H2,1-2H3
InChIKeyVONJULLJEIOTIU-UHFFFAOYSA-N
MW392.70 g/mol
LogP7.44
Rot. Bonds18

About 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate

1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate (PubChem CID 174330604) has the molecular formula C19H36O2S3 and a molecular weight of 392.70 g/mol. Its IUPAC name is 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate
PubChem CID174330604
Molecular FormulaC19H36O2S3
Molecular Weight392.70 g/mol
Exact Mass392.19
IUPAC Name1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CSSSCCCCCCCCCCCC
InChIInChI=1S/C19H36O2S3/c1-4-7-8-9-10-11-12-13-14-15-16-22-24-23-17-18(5-2)21-19(20)6-3/h6,18H,3-5,7-17H2,1-2H3
InChIKeyVONJULLJEIOTIU-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

dodecan-3-yl prop-2-enoate
CID 543279
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
2-(octyldisulfanyl)ethyl prop-2-enoate
CID 155643744
2-(undecyldisulfanyl)ethyl prop-2-enoate
CID 163198886
nonadec-1-en-4-yl prop-2-enoate
CID 11393552

Frequently Asked Questions

What is the IUPAC name of 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate?
The IUPAC name of 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate (CID 174330604) is 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate.
What is the SMILES notation for 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate?
The canonical SMILES for 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate is C=CC(=O)OC(CC)CSSSCCCCCCCCCCCC.
What is the InChIKey of 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate?
The InChIKey is VONJULLJEIOTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2S3/c1-4-7-8-9-10-11-12-13-14-15-16-22-24-23-17-18(5-2)21-19(20)6-3/h6,18H,3-5,7-17H2,1-2H3.
What are the key properties of 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate?
1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate has a molecular weight of 392.70 g/mol, XLogP of 7.44, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecyltrisulfanyl)butan-2-yl prop-2-enoate is sourced from PubChem (CID 174330604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).