2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid

C13H21NO3S — CID 66444455

IUPAC2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CCCCC1
InChIInChI=1S/C13H21NO3S/c15-12(16)8-11-9-18-7-6-14(11)13(17)10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,16)
InChIKeyGFDPTQDJQVWCNE-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.99
Rot. Bonds3

About 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444455) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444455
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CCCCC1
InChIInChI=1S/C13H21NO3S/c15-12(16)8-11-9-18-7-6-14(11)13(17)10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,16)
InChIKeyGFDPTQDJQVWCNE-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4,4-Difluorocyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 81930589
4-(4,4-Difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82901404
4-(3,3-Difluorocyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
CID 114226232
2-[4-[3-(Trifluoromethyl)cyclohexanecarbonyl]thiomorpholin-3-yl]acetic acid
CID 119210869
2-[4-[2-[4-(Trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 120520574
4-(2-Cyclopentylacetyl)thiomorpholine-3-carboxylic acid
CID 70910813
2-[1-(2-Butylsulfanylacetyl)piperidin-2-yl]acetic acid
CID 54899334
2-[1-(2-Tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid
CID 54899900
1-[2-(3-Methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 62720618
4-(Thiomorpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63782957
4-(3-Methylthiomorpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 64051873
4-(2,6-Dimethylthiomorpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 64119299

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid (CID 66444455) is 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C1CCCCC1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is GFDPTQDJQVWCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c15-12(16)8-11-9-18-7-6-14(11)13(17)10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,16).
What are the key properties of 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 271.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).