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

C15H25NO3S — CID 115909820

IUPAC2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CC1CCCCCC1
InChIInChI=1S/C15H25NO3S/c17-14(9-12-5-3-1-2-4-6-12)16-7-8-20-11-13(16)10-15(18)19/h12-13H,1-11H2,(H,18,19)
InChIKeyYHZVYDPOHQHEPW-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.77
Rot. Bonds4

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

2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid (PubChem CID 115909820) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
PubChem CID115909820
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CC1CCCCCC1
InChIInChI=1S/C15H25NO3S/c17-14(9-12-5-3-1-2-4-6-12)16-7-8-20-11-13(16)10-15(18)19/h12-13H,1-11H2,(H,18,19)
InChIKeyYHZVYDPOHQHEPW-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(1-aminocyclohexyl)acetyl]thiomorpholin-3-yl]acetic acid
CID 66442999
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257
2-[4-[2-(cyclohexylcarbamoylamino)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210797
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
2-[4-[2-(cyclopropylmethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210529
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66421388
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid (CID 115909820) is 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CC1CCCCCC1.
What is the InChIKey of 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is YHZVYDPOHQHEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c17-14(9-12-5-3-1-2-4-6-12)16-7-8-20-11-13(16)10-15(18)19/h12-13H,1-11H2,(H,18,19).
What are the key properties of 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 299.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 115909820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).