S-(2-acetamidoethyl) dec-2-enethioate

C14H25NO2S — CID 3082094

IUPACS-(2-acetamidoethyl) dec-2-enethioate
SMILESCCCCCCCC=CC(=O)SCCNC(C)=O
InChIInChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)
InChIKeyHYDKTIAWESXLEF-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.30
Rot. Bonds10

About S-(2-acetamidoethyl) dec-2-enethioate

S-(2-acetamidoethyl) dec-2-enethioate (PubChem CID 3082094) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is S-(2-acetamidoethyl) dec-2-enethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) dec-2-enethioate
PubChem CID3082094
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameS-(2-acetamidoethyl) dec-2-enethioate
SMILESCCCCCCCC=CC(=O)SCCNC(C)=O
InChIInChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)
InChIKeyHYDKTIAWESXLEF-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-pentadec-2-enyl]acetamide
CID 118028495
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-butyldec-2-enamide
CID 160628271
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
acetic acid;(E)-tetradec-7-ene
CID 174697247
N-pentadecylacetamide
CID 12009452
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) dec-2-enethioate?
The IUPAC name of S-(2-acetamidoethyl) dec-2-enethioate (CID 3082094) is S-(2-acetamidoethyl) dec-2-enethioate.
What is the SMILES notation for S-(2-acetamidoethyl) dec-2-enethioate?
The canonical SMILES for S-(2-acetamidoethyl) dec-2-enethioate is CCCCCCCC=CC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) dec-2-enethioate?
The InChIKey is HYDKTIAWESXLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16).
What are the key properties of S-(2-acetamidoethyl) dec-2-enethioate?
S-(2-acetamidoethyl) dec-2-enethioate has a molecular weight of 271.43 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) dec-2-enethioate is sourced from PubChem (CID 3082094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).