1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate

C8H17O2PS3 — CID 23621539

IUPAC1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate
SMILESCCCSP(C)(=S)SC(C)OC(C)=O
InChIInChI=1S/C8H17O2PS3/c1-5-6-13-11(4,12)14-8(3)10-7(2)9/h8H,5-6H2,1-4H3
InChIKeyZVTUULSWQYFBAQ-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.71
Rot. Bonds6

About 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate

1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate (PubChem CID 23621539) has the molecular formula C8H17O2PS3 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate.

Molecular Properties

Compound Name1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate
PubChem CID23621539
Molecular FormulaC8H17O2PS3
Molecular Weight272.40 g/mol
Exact Mass272.01
IUPAC Name1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate
SMILESCCCSP(C)(=S)SC(C)OC(C)=O
InChIInChI=1S/C8H17O2PS3/c1-5-6-13-11(4,12)14-8(3)10-7(2)9/h8H,5-6H2,1-4H3
InChIKeyZVTUULSWQYFBAQ-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propane;propan-2-yl acetate
CID 23325886
hexan-2-yl acetate;methane
CID 159910641
[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
CID 102040345
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
CID 174722104
CID 162463973
CID 162463973
1-pentoxypropan-2-yl acetate
CID 87356806
methyl-propylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane
CID 21116234
pentan-1-ol;propan-2-yl acetate
CID 88770459
3-methylheptan-2-yl acetate
CID 91461140
pentacosan-2-yl acetate
CID 173416941

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate?
The IUPAC name of 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate (CID 23621539) is 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate.
What is the SMILES notation for 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate?
The canonical SMILES for 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate is CCCSP(C)(=S)SC(C)OC(C)=O.
What is the InChIKey of 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate?
The InChIKey is ZVTUULSWQYFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O2PS3/c1-5-6-13-11(4,12)14-8(3)10-7(2)9/h8H,5-6H2,1-4H3.
What are the key properties of 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate?
1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate has a molecular weight of 272.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(propylsulfanyl)phosphinothioyl]sulfanylethyl acetate is sourced from PubChem (CID 23621539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).