3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid

C15H27NO3S — CID 107755360

IUPAC3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(SC2CCOC2C)C1
InChIInChI=1S/C15H27NO3S/c1-3-8-16-15(14(17)18)7-4-5-12(10-15)20-13-6-9-19-11(13)2/h11-13,16H,3-10H2,1-2H3,(H,17,18)
InChIKeyDSGULWUIKUNVRB-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.66
Rot. Bonds6

About 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid

3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 107755360) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID107755360
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(SC2CCOC2C)C1
InChIInChI=1S/C15H27NO3S/c1-3-8-16-15(14(17)18)7-4-5-12(10-15)20-13-6-9-19-11(13)2/h11-13,16H,3-10H2,1-2H3,(H,17,18)
InChIKeyDSGULWUIKUNVRB-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid (CID 107755360) is 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC(SC2CCOC2C)C1.
What is the InChIKey of 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is DSGULWUIKUNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-3-8-16-15(14(17)18)7-4-5-12(10-15)20-13-6-9-19-11(13)2/h11-13,16H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 301.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107755360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).