2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one

C12H21NOS — CID 62613351

IUPAC2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCSCC1
InChIInChI=1S/C12H21NOS/c14-12-5-3-1-2-4-11(12)10-13-6-8-15-9-7-13/h11H,1-10H2
InChIKeyDDWQTNZDMLAQHR-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.18
Rot. Bonds2

About 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one

2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one (PubChem CID 62613351) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one
PubChem CID62613351
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCSCC1
InChIInChI=1S/C12H21NOS/c14-12-5-3-1-2-4-11(12)10-13-6-8-15-9-7-13/h11H,1-10H2
InChIKeyDDWQTNZDMLAQHR-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one?
The IUPAC name of 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one (CID 62613351) is 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one?
The canonical SMILES for 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one is O=C1CCCCCC1CN1CCSCC1.
What is the InChIKey of 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one?
The InChIKey is DDWQTNZDMLAQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c14-12-5-3-1-2-4-11(12)10-13-6-8-15-9-7-13/h11H,1-10H2.
What are the key properties of 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one?
2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one has a molecular weight of 227.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiomorpholin-4-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 62613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).