N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide

C13H26NO2PS2 — CID 54136413

IUPACN-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide
SMILESC=CCCCCN(C=S)P(=O)(OCC)SC(C)CC
InChIInChI=1S/C13H26NO2PS2/c1-5-8-9-10-11-14(12-18)17(15,16-7-3)19-13(4)6-2/h5,12-13H,1,6-11H2,2-4H3
InChIKeyNYAAANXNUGCFQK-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.28
Rot. Bonds12

About N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide

N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide (PubChem CID 54136413) has the molecular formula C13H26NO2PS2 and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide.

Molecular Properties

Compound NameN-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide
PubChem CID54136413
Molecular FormulaC13H26NO2PS2
Molecular Weight323.46 g/mol
Exact Mass323.11
IUPAC NameN-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide
SMILESC=CCCCCN(C=S)P(=O)(OCC)SC(C)CC
InChIInChI=1S/C13H26NO2PS2/c1-5-8-9-10-11-14(12-18)17(15,16-7-3)19-13(4)6-2/h5,12-13H,1,6-11H2,2-4H3
InChIKeyNYAAANXNUGCFQK-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethoxy(undec-10-enyl)phosphinate
CID 71356470
ethoxy(hept-6-enyl)phosphinic acid
CID 57098735
11-[di(propan-2-yloxy)phosphorylmethyl-ethoxyphosphoryl]undec-1-ene
CID 21054116
(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
CID 22811655
2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
CID 66524256
N-[butan-2-ylsulfanyl(methyl)phosphinothioyl]-N-propylformamide
CID 117061132
6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene
CID 129362430
N-[butan-2-ylsulfanyl(methyl)phosphinothioyl]-N-ethylformamide
CID 117061131
potassium butan-2-ylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
CID 23699412
N-propan-2-yl-N-propylhex-5-en-1-amine
CID 174192838
N-iodo-N-methyloct-7-en-1-amine
CID 170105765
2-[hept-6-enyl(pentan-3-yl)amino]ethanol
CID 107010089

Frequently Asked Questions

What is the IUPAC name of N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide?
The IUPAC name of N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide (CID 54136413) is N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide.
What is the SMILES notation for N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide?
The canonical SMILES for N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide is C=CCCCCN(C=S)P(=O)(OCC)SC(C)CC.
What is the InChIKey of N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide?
The InChIKey is NYAAANXNUGCFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO2PS2/c1-5-8-9-10-11-14(12-18)17(15,16-7-3)19-13(4)6-2/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide?
N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide has a molecular weight of 323.46 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide is sourced from PubChem (CID 54136413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).