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

C10H20O4S — CID 3380231

IUPAC(1-butylsulfinyl-3-methoxypropan-2-yl) acetate
SMILESCCCCS(=O)CC(COC)OC(C)=O
InChIInChI=1S/C10H20O4S/c1-4-5-6-15(12)8-10(7-13-3)14-9(2)11/h10H,4-8H2,1-3H3
InChIKeyPELWSXJKDOEKTO-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.11
Rot. Bonds8

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

(1-butylsulfinyl-3-methoxypropan-2-yl) acetate (PubChem CID 3380231) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is (1-butylsulfinyl-3-methoxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-butylsulfinyl-3-methoxypropan-2-yl) acetate
PubChem CID3380231
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name(1-butylsulfinyl-3-methoxypropan-2-yl) acetate
SMILESCCCCS(=O)CC(COC)OC(C)=O
InChIInChI=1S/C10H20O4S/c1-4-5-6-15(12)8-10(7-13-3)14-9(2)11/h10H,4-8H2,1-3H3
InChIKeyPELWSXJKDOEKTO-UHFFFAOYSA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butylsulfinyl-3-methoxypropan-2-amine
CID 107508808
[(2R)-1-hydroxy-3-methoxypropan-2-yl] acetate
CID 130694563
1-butylsulfinyl-3-methoxy-N-methylpropan-2-amine
CID 107508809
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
1-methoxypentyl acetate
CID 18000534
(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate
CID 87698816
1-butylsulfinylpropan-2-one
CID 64640941
methyl 3-heptylsulfinyl-2-methylpropanoate
CID 66112900
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(1-hydroxy-6-methoxyhexan-2-yl) acetate
CID 58841527
(313C)heptan-4-yl acetate
CID 117065532

Frequently Asked Questions

What is the IUPAC name of (1-butylsulfinyl-3-methoxypropan-2-yl) acetate?
The IUPAC name of (1-butylsulfinyl-3-methoxypropan-2-yl) acetate (CID 3380231) is (1-butylsulfinyl-3-methoxypropan-2-yl) acetate.
What is the SMILES notation for (1-butylsulfinyl-3-methoxypropan-2-yl) acetate?
The canonical SMILES for (1-butylsulfinyl-3-methoxypropan-2-yl) acetate is CCCCS(=O)CC(COC)OC(C)=O.
What is the InChIKey of (1-butylsulfinyl-3-methoxypropan-2-yl) acetate?
The InChIKey is PELWSXJKDOEKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-5-6-15(12)8-10(7-13-3)14-9(2)11/h10H,4-8H2,1-3H3.
What are the key properties of (1-butylsulfinyl-3-methoxypropan-2-yl) acetate?
(1-butylsulfinyl-3-methoxypropan-2-yl) acetate has a molecular weight of 236.33 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfinyl-3-methoxypropan-2-yl) acetate is sourced from PubChem (CID 3380231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).