3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate

C20H37N3O2S2 — CID 175570408

IUPAC3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate
SMILESCCCCCCCCCCCCC(=S)SC(C)(C)C(=O)OCCCN=[N+]=[N-]
InChIInChI=1S/C20H37N3O2S2/c1-4-5-6-7-8-9-10-11-12-13-15-18(26)27-20(2,3)19(24)25-17-14-16-22-23-21/h4-17H2,1-3H3
InChIKeyXDGYVSKDPSQBEI-UHFFFAOYSA-N
MW415.67 g/mol
LogP7.38
Rot. Bonds17

About 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate

3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate (PubChem CID 175570408) has the molecular formula C20H37N3O2S2 and a molecular weight of 415.67 g/mol. Its IUPAC name is 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate.

Molecular Properties

Compound Name3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate
PubChem CID175570408
Molecular FormulaC20H37N3O2S2
Molecular Weight415.67 g/mol
Exact Mass415.23
IUPAC Name3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate
SMILESCCCCCCCCCCCCC(=S)SC(C)(C)C(=O)OCCCN=[N+]=[N-]
InChIInChI=1S/C20H37N3O2S2/c1-4-5-6-7-8-9-10-11-12-13-15-18(26)27-20(2,3)19(24)25-17-14-16-22-23-21/h4-17H2,1-3H3
InChIKeyXDGYVSKDPSQBEI-UHFFFAOYSA-N
XLogP7.38
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
2-azidoethyl octadecanoate
CID 141274315
15-azidopentadecanoyl hexadecanoate
CID 123227762
2-(3-azidopropylamino)-2-methyloctanoic acid
CID 66191282
8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151467354
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
N-(4-azidobutyl)heptanamide
CID 106386394
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
1-azidotriacontane
CID 71752669
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094

Frequently Asked Questions

What is the IUPAC name of 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate?
The IUPAC name of 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate (CID 175570408) is 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate.
What is the SMILES notation for 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate?
The canonical SMILES for 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate is CCCCCCCCCCCCC(=S)SC(C)(C)C(=O)OCCCN=[N+]=[N-].
What is the InChIKey of 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate?
The InChIKey is XDGYVSKDPSQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2S2/c1-4-5-6-7-8-9-10-11-12-13-15-18(26)27-20(2,3)19(24)25-17-14-16-22-23-21/h4-17H2,1-3H3.
What are the key properties of 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate?
3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate has a molecular weight of 415.67 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate is sourced from PubChem (CID 175570408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).