methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate

C12H23NO2S — CID 115653965

IUPACmethyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCNC1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-15-12(14)7-9-16-10-8-13-11-5-3-2-4-6-11/h11,13H,2-10H2,1H3
InChIKeyBBSWPXGQBPKSSG-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds7

About methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate

methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate (PubChem CID 115653965) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate
PubChem CID115653965
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCNC1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-15-12(14)7-9-16-10-8-13-11-5-3-2-4-6-11/h11,13H,2-10H2,1H3
InChIKeyBBSWPXGQBPKSSG-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
CID 104752257
ethyl 3-(cyclododecylamino)propanoate
CID 63476894
methyl N-[2-(cycloheptylamino)ethyl]carbamate
CID 115306508
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
N-(2-hydroxysulfanylethyl)cyclohexanamine
CID 151667244
methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
CID 64615405
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 3-(piperidin-4-ylamino)propanoate
CID 54537076
methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate
CID 64614983
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
N-(2-pentylsulfanylethyl)cyclopentanamine
CID 107756998
methyl 3-[(3-aminocyclohexyl)amino]propanoate
CID 79458540

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate (CID 115653965) is methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate is COC(=O)CCSCCNC1CCCCC1.
What is the InChIKey of methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate?
The InChIKey is BBSWPXGQBPKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-15-12(14)7-9-16-10-8-13-11-5-3-2-4-6-11/h11,13H,2-10H2,1H3.
What are the key properties of methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate?
methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate is sourced from PubChem (CID 115653965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).