2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate

C10H17NO4S — CID 142833720

IUPAC2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate
SMILESC=CC1CC1C(=O)O.CC(C)(S)OC(N)=O
InChIInChI=1S/C6H8O2.C4H9NO2S/c1-2-4-3-5(4)6(7)8;1-4(2,8)7-3(5)6/h2,4-5H,1,3H2,(H,7,8);8H,1-2H3,(H2,5,6)
InChIKeyNLXVCHFNDOQMTI-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.64
Rot. Bonds3

About 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate

2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate (PubChem CID 142833720) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate.

Molecular Properties

Compound Name2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate
PubChem CID142833720
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate
SMILESC=CC1CC1C(=O)O.CC(C)(S)OC(N)=O
InChIInChI=1S/C6H8O2.C4H9NO2S/c1-2-4-3-5(4)6(7)8;1-4(2,8)7-3(5)6/h2,4-5H,1,3H2,(H,7,8);8H,1-2H3,(H2,5,6)
InChIKeyNLXVCHFNDOQMTI-UHFFFAOYSA-N
XLogP1.64
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate?
The IUPAC name of 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate (CID 142833720) is 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate.
What is the SMILES notation for 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate?
The canonical SMILES for 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate is C=CC1CC1C(=O)O.CC(C)(S)OC(N)=O.
What is the InChIKey of 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate?
The InChIKey is NLXVCHFNDOQMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C4H9NO2S/c1-2-4-3-5(4)6(7)8;1-4(2,8)7-3(5)6/h2,4-5H,1,3H2,(H,7,8);8H,1-2H3,(H2,5,6).
What are the key properties of 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate?
2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate has a molecular weight of 247.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate is sourced from PubChem (CID 142833720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).