methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate

C12H23NO3S — CID 79634694

IUPACmethyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(SC(C)CCO)C1
InChIInChI=1S/C12H23NO3S/c1-9(5-7-14)17-10-4-3-6-12(13,8-10)11(15)16-2/h9-10,14H,3-8,13H2,1-2H3
InChIKeyHLWHXPLWSCTABC-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.30
Rot. Bonds5

About methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate

methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79634694) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79634694
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(SC(C)CCO)C1
InChIInChI=1S/C12H23NO3S/c1-9(5-7-14)17-10-4-3-6-12(13,8-10)11(15)16-2/h9-10,14H,3-8,13H2,1-2H3
InChIKeyHLWHXPLWSCTABC-UHFFFAOYSA-N
XLogP1.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate (CID 79634694) is methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(SC(C)CCO)C1.
What is the InChIKey of methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is HLWHXPLWSCTABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(5-7-14)17-10-4-3-6-12(13,8-10)11(15)16-2/h9-10,14H,3-8,13H2,1-2H3.
What are the key properties of methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 261.39 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).