methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate

C14H17Cl2NO2S — CID 79634625

IUPACmethyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(Sc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H17Cl2NO2S/c1-19-13(18)14(17)6-2-3-10(8-14)20-12-7-9(15)4-5-11(12)16/h4-5,7,10H,2-3,6,8,17H2,1H3
InChIKeyMAJWGHHYHKSJSL-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.90
Rot. Bonds3

About methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate

methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate (PubChem CID 79634625) has the molecular formula C14H17Cl2NO2S and a molecular weight of 334.27 g/mol. Its IUPAC name is methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate
PubChem CID79634625
Molecular FormulaC14H17Cl2NO2S
Molecular Weight334.27 g/mol
Exact Mass333.04
IUPAC Namemethyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(Sc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H17Cl2NO2S/c1-19-13(18)14(17)6-2-3-10(8-14)20-12-7-9(15)4-5-11(12)16/h4-5,7,10H,2-3,6,8,17H2,1H3
InChIKeyMAJWGHHYHKSJSL-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate
CID 79654291
3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79627261
methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate
CID 79655839
methyl 1-amino-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635853
1-amino-3-(3,4-dichlorophenyl)sulfanylcyclohexane-1-carboxamide
CID 79635792
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730
3-(2,5-dichlorophenyl)sulfanyl-N-methylcyclohexan-1-amine
CID 64716531
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634347
methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
CID 79654313
1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid
CID 107782067

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate (CID 79634625) is methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(Sc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate?
The InChIKey is MAJWGHHYHKSJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2S/c1-19-13(18)14(17)6-2-3-10(8-14)20-12-7-9(15)4-5-11(12)16/h4-5,7,10H,2-3,6,8,17H2,1H3.
What are the key properties of methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate?
methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate has a molecular weight of 334.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 79634625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).