methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate

C14H20ClNO2S — CID 55101563

IUPACmethyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSc1cccc(Cl)c1)NC(C)C
InChIInChI=1S/C14H20ClNO2S/c1-10(2)16-14(3,13(17)18-4)9-19-12-7-5-6-11(15)8-12/h5-8,10,16H,9H2,1-4H3
InChIKeyDWDUUABLAFYKDA-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate

methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 55101563) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID55101563
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Namemethyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSc1cccc(Cl)c1)NC(C)C
InChIInChI=1S/C14H20ClNO2S/c1-10(2)16-14(3,13(17)18-4)9-19-12-7-5-6-11(15)8-12/h5-8,10,16H,9H2,1-4H3
InChIKeyDWDUUABLAFYKDA-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanamide
CID 62647702
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 63466916
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
3-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpropanamide
CID 62647394
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 62647550
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
CID 79631485
methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 104644821
3-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)propan-1-ol
CID 64807962
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate (CID 55101563) is methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSc1cccc(Cl)c1)NC(C)C.
What is the InChIKey of methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is DWDUUABLAFYKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-10(2)16-14(3,13(17)18-4)9-19-12-7-5-6-11(15)8-12/h5-8,10,16H,9H2,1-4H3.
What are the key properties of methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate?
methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 301.84 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 55101563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).