1-methoxypropan-2-yl 2-sulfanylpropanoate

C7H14O3S — CID 91488591

IUPAC1-methoxypropan-2-yl 2-sulfanylpropanoate
SMILESCOCC(C)OC(=O)C(C)S
InChIInChI=1S/C7H14O3S/c1-5(4-9-3)10-7(8)6(2)11/h5-6,11H,4H2,1-3H3
InChIKeyFIQGSCDFIZRULB-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.88
Rot. Bonds4

About 1-methoxypropan-2-yl 2-sulfanylpropanoate

1-methoxypropan-2-yl 2-sulfanylpropanoate (PubChem CID 91488591) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-sulfanylpropanoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-sulfanylpropanoate
PubChem CID91488591
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name1-methoxypropan-2-yl 2-sulfanylpropanoate
SMILESCOCC(C)OC(=O)C(C)S
InChIInChI=1S/C7H14O3S/c1-5(4-9-3)10-7(8)6(2)11/h5-6,11H,4H2,1-3H3
InChIKeyFIQGSCDFIZRULB-UHFFFAOYSA-N
XLogP0.88
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 122538818
1-methoxypropan-2-yl (2S)-3-amino-2-hydroxypropanoate
CID 107837627
1-methoxypropan-2-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927421
1-methoxypropan-2-yl 2-ethoxypropanoate
CID 88537715
1-methoxypropan-2-yl (2S)-2-amino-4-hydroxybutanoate
CID 107825394
1-methoxypropan-2-yl 2,3,3,3-tetrafluoropropanoate
CID 88537567
2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
CID 58177628
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
CID 154468834
1-methoxypropan-2-yl (2S)-2-aminohexanoate
CID 107145228
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-sulfanylpropanoate?
The IUPAC name of 1-methoxypropan-2-yl 2-sulfanylpropanoate (CID 91488591) is 1-methoxypropan-2-yl 2-sulfanylpropanoate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-sulfanylpropanoate?
The canonical SMILES for 1-methoxypropan-2-yl 2-sulfanylpropanoate is COCC(C)OC(=O)C(C)S.
What is the InChIKey of 1-methoxypropan-2-yl 2-sulfanylpropanoate?
The InChIKey is FIQGSCDFIZRULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(4-9-3)10-7(8)6(2)11/h5-6,11H,4H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 2-sulfanylpropanoate?
1-methoxypropan-2-yl 2-sulfanylpropanoate has a molecular weight of 178.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-sulfanylpropanoate is sourced from PubChem (CID 91488591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).