methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate

C14H19NO4S — CID 126837230

IUPACmethyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2cccc(N=S(C)(C)=O)c2)CC1
InChIInChI=1S/C14H19NO4S/c1-18-13(16)14(7-8-14)10-19-12-6-4-5-11(9-12)15-20(2,3)17/h4-6,9H,7-8,10H2,1-3H3
InChIKeyUDLPQQNANCCSOR-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.38
Rot. Bonds5

About methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 126837230) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID126837230
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2cccc(N=S(C)(C)=O)c2)CC1
InChIInChI=1S/C14H19NO4S/c1-18-13(16)14(7-8-14)10-19-12-6-4-5-11(9-12)15-20(2,3)17/h4-6,9H,7-8,10H2,1-3H3
InChIKeyUDLPQQNANCCSOR-UHFFFAOYSA-N
XLogP2.38
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate
CID 126837080
2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126835479
methyl 1-[[4-(ethoxycarbonylamino)phenoxy]methyl]cyclopropane-1-carboxylate
CID 122155305
3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 125449010
3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid
CID 167833495
methyl 1-[(2-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116929879
methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 70331820
4-(methoxymethyl)-N-[3-(3-methoxypropoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120638200
methyl 2-[3-(methylsulfonylmethylsulfonylamino)phenoxy]acetate
CID 82833635
methyl 1-(3-iodophenoxy)cyclopropane-1-carboxylate
CID 166450714
methyl 1-(pyridin-2-ylmethyl)cyclopropane-1-carboxylate
CID 116929876
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109462020

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate (CID 126837230) is methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate is COC(=O)C1(COc2cccc(N=S(C)(C)=O)c2)CC1.
What is the InChIKey of methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is UDLPQQNANCCSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-18-13(16)14(7-8-14)10-19-12-6-4-5-11(9-12)15-20(2,3)17/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126837230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).