methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate

C16H22ClNO2S — CID 10969499

IUPACmethyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate
SMILESCOC(=O)CSC(c1cc(Cl)ccc1N)C1CCCCC1
InChIInChI=1S/C16H22ClNO2S/c1-20-15(19)10-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18/h7-9,11,16H,2-6,10,18H2,1H3
InChIKeyKGPZXQKMBUKNSW-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.45
Rot. Bonds5

About methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate

methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate (PubChem CID 10969499) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate
PubChem CID10969499
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Namemethyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate
SMILESCOC(=O)CSC(c1cc(Cl)ccc1N)C1CCCCC1
InChIInChI=1S/C16H22ClNO2S/c1-20-15(19)10-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18/h7-9,11,16H,2-6,10,18H2,1H3
InChIKeyKGPZXQKMBUKNSW-UHFFFAOYSA-N
XLogP4.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(cyclopentyl)methyl]-4-chloroaniline
CID 171233850
2-[(R)-amino(cyclopentyl)methyl]-4-chloroaniline
CID 171214222
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate
CID 23397294
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956
(5-chloro-2-methoxyphenyl)-cyclooctylmethanol
CID 80603904
N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide
CID 23397332
methyl 2-(cyclopentylamino)-2-(2,5-dichlorophenyl)acetate
CID 114076211
methyl 2-(2-bromo-5-chlorophenyl)-2-(cyclohexylamino)acetate
CID 66157260
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate (CID 10969499) is methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate is COC(=O)CSC(c1cc(Cl)ccc1N)C1CCCCC1.
What is the InChIKey of methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate?
The InChIKey is KGPZXQKMBUKNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-20-15(19)10-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18/h7-9,11,16H,2-6,10,18H2,1H3.
What are the key properties of methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate?
methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate has a molecular weight of 327.88 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate is sourced from PubChem (CID 10969499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).