propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate

C15H21NO3S — CID 170101147

IUPACpropyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate
SMILESCCCOC(=O)C1(SNCc2ccc(OC)cc2)CC1
InChIInChI=1S/C15H21NO3S/c1-3-10-19-14(17)15(8-9-15)20-16-11-12-4-6-13(18-2)7-5-12/h4-7,16H,3,8-11H2,1-2H3
InChIKeyJVTDTIFATJWFAU-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.92
Rot. Bonds8

About propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate

propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate (PubChem CID 170101147) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate
PubChem CID170101147
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namepropyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate
SMILESCCCOC(=O)C1(SNCc2ccc(OC)cc2)CC1
InChIInChI=1S/C15H21NO3S/c1-3-10-19-14(17)15(8-9-15)20-16-11-12-4-6-13(18-2)7-5-12/h4-7,16H,3,8-11H2,1-2H3
InChIKeyJVTDTIFATJWFAU-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate?
The IUPAC name of propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate (CID 170101147) is propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate?
The canonical SMILES for propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate is CCCOC(=O)C1(SNCc2ccc(OC)cc2)CC1.
What is the InChIKey of propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate?
The InChIKey is JVTDTIFATJWFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-10-19-14(17)15(8-9-15)20-16-11-12-4-6-13(18-2)7-5-12/h4-7,16H,3,8-11H2,1-2H3.
What are the key properties of propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate?
propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[(4-methoxyphenyl)methylamino]sulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 170101147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).