1-sulfanyltetradecyl 2-methylprop-2-enoate

C18H34O2S — CID 175209122

IUPAC1-sulfanyltetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(S)CCCCCCCCCCCCC
InChIInChI=1S/C18H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)20-18(19)16(2)3/h17,21H,2,4-15H2,1,3H3
InChIKeyCWPBQMOLOGEKLR-UHFFFAOYSA-N
MW314.54 g/mol
LogP6.06
Rot. Bonds14

About 1-sulfanyltetradecyl 2-methylprop-2-enoate

1-sulfanyltetradecyl 2-methylprop-2-enoate (PubChem CID 175209122) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is 1-sulfanyltetradecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-sulfanyltetradecyl 2-methylprop-2-enoate
PubChem CID175209122
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name1-sulfanyltetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(S)CCCCCCCCCCCCC
InChIInChI=1S/C18H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)20-18(19)16(2)3/h17,21H,2,4-15H2,1,3H3
InChIKeyCWPBQMOLOGEKLR-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
1-(dimethylamino)dodecyl 2-methylprop-2-enoate
CID 19020929
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
1-(diethylamino)octadecyl 2-methylprop-2-enoate
CID 57223262
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 161228448

Frequently Asked Questions

What is the IUPAC name of 1-sulfanyltetradecyl 2-methylprop-2-enoate?
The IUPAC name of 1-sulfanyltetradecyl 2-methylprop-2-enoate (CID 175209122) is 1-sulfanyltetradecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-sulfanyltetradecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-sulfanyltetradecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(S)CCCCCCCCCCCCC.
What is the InChIKey of 1-sulfanyltetradecyl 2-methylprop-2-enoate?
The InChIKey is CWPBQMOLOGEKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)20-18(19)16(2)3/h17,21H,2,4-15H2,1,3H3.
What are the key properties of 1-sulfanyltetradecyl 2-methylprop-2-enoate?
1-sulfanyltetradecyl 2-methylprop-2-enoate has a molecular weight of 314.54 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyltetradecyl 2-methylprop-2-enoate is sourced from PubChem (CID 175209122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).