7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one

C14H23NOS — CID 174421460

IUPAC7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CN1CCSCC1)C(=O)C2
InChIInChI=1S/C14H23NOS/c1-13(2)11-3-4-14(13,12(16)9-11)10-15-5-7-17-8-6-15/h11H,3-10H2,1-2H3
InChIKeyDSXGIRKCGKAKAK-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.43
Rot. Bonds2

About 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 174421460) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID174421460
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CN1CCSCC1)C(=O)C2
InChIInChI=1S/C14H23NOS/c1-13(2)11-3-4-14(13,12(16)9-11)10-15-5-7-17-8-6-15/h11H,3-10H2,1-2H3
InChIKeyDSXGIRKCGKAKAK-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one (CID 174421460) is 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CN1CCSCC1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is DSXGIRKCGKAKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-13(2)11-3-4-14(13,12(16)9-11)10-15-5-7-17-8-6-15/h11H,3-10H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 253.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(thiomorpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 174421460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).