methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate

C11H21NO2S — CID 66097723

IUPACmethyl 2-[4-(1-aminopropyl)thian-4-yl]acetate
SMILESCCC(N)C1(CC(=O)OC)CCSCC1
InChIInChI=1S/C11H21NO2S/c1-3-9(12)11(8-10(13)14-2)4-6-15-7-5-11/h9H,3-8,12H2,1-2H3
InChIKeyQZVOIVYASPFRKP-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate

methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate (PubChem CID 66097723) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-aminopropyl)thian-4-yl]acetate
PubChem CID66097723
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 2-[4-(1-aminopropyl)thian-4-yl]acetate
SMILESCCC(N)C1(CC(=O)OC)CCSCC1
InChIInChI=1S/C11H21NO2S/c1-3-9(12)11(8-10(13)14-2)4-6-15-7-5-11/h9H,3-8,12H2,1-2H3
InChIKeyQZVOIVYASPFRKP-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate?
The IUPAC name of methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate (CID 66097723) is methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate is CCC(N)C1(CC(=O)OC)CCSCC1.
What is the InChIKey of methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate?
The InChIKey is QZVOIVYASPFRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-9(12)11(8-10(13)14-2)4-6-15-7-5-11/h9H,3-8,12H2,1-2H3.
What are the key properties of methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate?
methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate has a molecular weight of 231.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-aminopropyl)thian-4-yl]acetate is sourced from PubChem (CID 66097723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).