methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate

C11H19NO2S — CID 115037464

IUPACmethyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(N)C2CCCSC2)CC1
InChIInChI=1S/C11H19NO2S/c1-14-10(13)11(4-5-11)9(12)8-3-2-6-15-7-8/h8-9H,2-7,12H2,1H3
InChIKeyKXSANZKLCHPZIZ-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.41
Rot. Bonds3

About methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate

methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 115037464) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate
PubChem CID115037464
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(N)C2CCCSC2)CC1
InChIInChI=1S/C11H19NO2S/c1-14-10(13)11(4-5-11)9(12)8-3-2-6-15-7-8/h8-9H,2-7,12H2,1H3
InChIKeyKXSANZKLCHPZIZ-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-3-(thian-3-yl)propanoic acid
CID 105456718
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
1-[amino(cyclohexyl)methyl]cyclopropane-1-carboxylic acid
CID 115021116
methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate
CID 176838404
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
(2S)-2-amino-N-(thian-3-yl)butanamide
CID 103797750
methyl 1-(1-amino-2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
CID 115020911
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838382
methyl 1-(1-amino-3-methylbutyl)cyclopropane-1-carboxylate
CID 115016947
2-methyl-N-(thian-3-yl)propanamide
CID 115674781

Frequently Asked Questions

What is the IUPAC name of methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate (CID 115037464) is methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate is COC(=O)C1(C(N)C2CCCSC2)CC1.
What is the InChIKey of methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is KXSANZKLCHPZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-14-10(13)11(4-5-11)9(12)8-3-2-6-15-7-8/h8-9H,2-7,12H2,1H3.
What are the key properties of methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate?
methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115037464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).