3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid

C14H27NO2S — CID 114125026

IUPAC3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
SMILESCSCCCCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H27NO2S/c1-18-10-5-3-2-4-9-15-13-8-6-7-12(11-13)14(16)17/h12-13,15H,2-11H2,1H3,(H,16,17)
InChIKeyYYQGWINDWOZLTI-UHFFFAOYSA-N
MW273.44 g/mol
LogP3.14
Rot. Bonds9

About 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid

3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid (PubChem CID 114125026) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
PubChem CID114125026
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
SMILESCSCCCCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H27NO2S/c1-18-10-5-3-2-4-9-15-13-8-6-7-12(11-13)14(16)17/h12-13,15H,2-11H2,1H3,(H,16,17)
InChIKeyYYQGWINDWOZLTI-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hexylamino)cyclohexane-1-carboxylic acid
CID 63043531
3-methyl-N-(4-methylsulfanylbutyl)cyclohexan-1-amine
CID 115654251
3-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 103087761
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461
3-(2-aminoethylamino)cyclohexane-1-carboxylic acid
CID 63652681
3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
CID 106713203
3-[[3-(methylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
CID 63042782
1-N-(3-methylsulfanylpropyl)cyclohexane-1,3-diamine
CID 79459469
N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 103087754
N-(3-methylsulfanylpropyl)cyclohexanamine
CID 28609981
1-[4-(4-methylsulfanylbutylamino)piperidin-1-yl]ethanone
CID 115639158
N-(5-methylsulfanylpentyl)oxan-3-amine
CID 104926386

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid (CID 114125026) is 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid is CSCCCCCCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YYQGWINDWOZLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-18-10-5-3-2-4-9-15-13-8-6-7-12(11-13)14(16)17/h12-13,15H,2-11H2,1H3,(H,16,17).
What are the key properties of 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid?
3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid has a molecular weight of 273.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114125026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).