2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one

C13H23NOS — CID 62613230

IUPAC2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCCSCC1
InChIInChI=1S/C13H23NOS/c15-13-6-3-1-2-5-12(13)11-14-7-4-9-16-10-8-14/h12H,1-11H2
InChIKeyRPBYJBNBXBEGNF-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.57
Rot. Bonds2

About 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one

2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one (PubChem CID 62613230) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one
PubChem CID62613230
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCCSCC1
InChIInChI=1S/C13H23NOS/c15-13-6-3-1-2-5-12(13)11-14-7-4-9-16-10-8-14/h12H,1-11H2
InChIKeyRPBYJBNBXBEGNF-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one?
The IUPAC name of 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one (CID 62613230) is 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one?
The canonical SMILES for 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one is O=C1CCCCCC1CN1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one?
The InChIKey is RPBYJBNBXBEGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c15-13-6-3-1-2-5-12(13)11-14-7-4-9-16-10-8-14/h12H,1-11H2.
What are the key properties of 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one?
2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one has a molecular weight of 241.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 62613230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).