(1-butylsulfanyl-3-methoxypropan-2-yl) acetate

C10H20O3S — CID 2895729

IUPAC(1-butylsulfanyl-3-methoxypropan-2-yl) acetate
SMILESCCCCSCC(COC)OC(C)=O
InChIInChI=1S/C10H20O3S/c1-4-5-6-14-8-10(7-12-3)13-9(2)11/h10H,4-8H2,1-3H3
InChIKeyJIBBIJNKUNEDQY-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.10
Rot. Bonds8

About (1-butylsulfanyl-3-methoxypropan-2-yl) acetate

(1-butylsulfanyl-3-methoxypropan-2-yl) acetate (PubChem CID 2895729) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is (1-butylsulfanyl-3-methoxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-butylsulfanyl-3-methoxypropan-2-yl) acetate
PubChem CID2895729
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(1-butylsulfanyl-3-methoxypropan-2-yl) acetate
SMILESCCCCSCC(COC)OC(C)=O
InChIInChI=1S/C10H20O3S/c1-4-5-6-14-8-10(7-12-3)13-9(2)11/h10H,4-8H2,1-3H3
InChIKeyJIBBIJNKUNEDQY-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Dithiothreitol tetraacetate
CID 162250
1-(Methylsulfanyl)propan-2-yl acetate
CID 12355469
(2-Ethoxy-2-oxoethyl)(dipropyl)sulfanium bromide
CID 116213
S,O,O'-tripropyryl-1-thioglycerol
CID 197457
Acetic acid, (butylthio)-, ethyl ester
CID 10749796
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
3-(Butylsulfanyl)propyl acetate
CID 252566
Propan-2-yl 2-methylsulfanylbutanoate
CID 11816174
2-Butylthioethyl acetate
CID 14343747
Propan-2-yl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339903
Propan-2-yl 2-(3-fluoropropylsulfanyl)propanoate
CID 87340944

Frequently Asked Questions

What is the IUPAC name of (1-butylsulfanyl-3-methoxypropan-2-yl) acetate?
The IUPAC name of (1-butylsulfanyl-3-methoxypropan-2-yl) acetate (CID 2895729) is (1-butylsulfanyl-3-methoxypropan-2-yl) acetate.
What is the SMILES notation for (1-butylsulfanyl-3-methoxypropan-2-yl) acetate?
The canonical SMILES for (1-butylsulfanyl-3-methoxypropan-2-yl) acetate is CCCCSCC(COC)OC(C)=O.
What is the InChIKey of (1-butylsulfanyl-3-methoxypropan-2-yl) acetate?
The InChIKey is JIBBIJNKUNEDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-5-6-14-8-10(7-12-3)13-9(2)11/h10H,4-8H2,1-3H3.
What are the key properties of (1-butylsulfanyl-3-methoxypropan-2-yl) acetate?
(1-butylsulfanyl-3-methoxypropan-2-yl) acetate has a molecular weight of 220.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfanyl-3-methoxypropan-2-yl) acetate is sourced from PubChem (CID 2895729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).