methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate

C16H21NO4S — CID 126837080

IUPACmethyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2cccc(N=S3(=O)CCCC3)c2)CC1
InChIInChI=1S/C16H21NO4S/c1-20-15(18)16(7-8-16)12-21-14-6-4-5-13(11-14)17-22(19)9-2-3-10-22/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyAGXJNTAGFQWPMQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.91
Rot. Bonds5

About methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 126837080) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID126837080
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2cccc(N=S3(=O)CCCC3)c2)CC1
InChIInChI=1S/C16H21NO4S/c1-20-15(18)16(7-8-16)12-21-14-6-4-5-13(11-14)17-22(19)9-2-3-10-22/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyAGXJNTAGFQWPMQ-UHFFFAOYSA-N
XLogP2.91
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenoxy]methyl]cyclopropane-1-carboxylate
CID 126837230
1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide
CID 126837084
methyl 1-[[4-(ethoxycarbonylamino)phenoxy]methyl]cyclopropane-1-carboxylate
CID 122155305
methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate
CID 126823523
methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 70331820
(1-aminocyclopentyl)methyl N-(3-methoxyphenyl)carbamate
CID 79337035
1-[(3-methoxyphenoxy)methyl]cyclohexan-1-ol
CID 65213494
1-[(4-methoxyphenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82131438
1-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]cyclobutane-1-carboxamide
CID 115447865
2-[2-(3-ethoxyanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108687
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
1-amino-N-[1-(3-methylphenoxy)propan-2-yl]cyclopentane-1-carboxamide
CID 119300012

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate (CID 126837080) is methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate is COC(=O)C1(COc2cccc(N=S3(=O)CCCC3)c2)CC1.
What is the InChIKey of methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is AGXJNTAGFQWPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-20-15(18)16(7-8-16)12-21-14-6-4-5-13(11-14)17-22(19)9-2-3-10-22/h4-6,11H,2-3,7-10,12H2,1H3.
What are the key properties of methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[(1-oxothiolan-1-ylidene)amino]phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126837080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).