methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate

C16H23NO3S — CID 79952786

IUPACmethyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(OC)c2)CSCCC1(C)C
InChIInChI=1S/C16H23NO3S/c1-15(2)8-9-21-11-16(15,14(18)20-4)17-12-6-5-7-13(10-12)19-3/h5-7,10,17H,8-9,11H2,1-4H3
InChIKeyPCZMMMHQZSNRFG-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.18
Rot. Bonds4

About methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate

methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate (PubChem CID 79952786) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
PubChem CID79952786
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(OC)c2)CSCCC1(C)C
InChIInChI=1S/C16H23NO3S/c1-15(2)8-9-21-11-16(15,14(18)20-4)17-12-6-5-7-13(10-12)19-3/h5-7,10,17H,8-9,11H2,1-4H3
InChIKeyPCZMMMHQZSNRFG-UHFFFAOYSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide
CID 79948144
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
CID 114285232
methyl 1-ethyl-4-(3-methoxyanilino)piperidine-4-carboxylate
CID 60993286
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
(1-aminocyclopentyl)methyl N-(3-methoxyphenyl)carbamate
CID 79337035
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
N-[1-(aminomethyl)-2,2-dimethylcyclohexyl]-3-methoxyaniline
CID 79846865
3-[(3-methoxyphenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729422

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate?
The IUPAC name of methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate (CID 79952786) is methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate?
The canonical SMILES for methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate is COC(=O)C1(Nc2cccc(OC)c2)CSCCC1(C)C.
What is the InChIKey of methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate?
The InChIKey is PCZMMMHQZSNRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-15(2)8-9-21-11-16(15,14(18)20-4)17-12-6-5-7-13(10-12)19-3/h5-7,10,17H,8-9,11H2,1-4H3.
What are the key properties of methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate?
methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate is sourced from PubChem (CID 79952786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).