1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one

C13H25NOS — CID 18722909

IUPAC1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCSCC(C)(C)C1
InChIInChI=1S/C13H25NOS/c1-4-5-6-7-12(15)14-8-9-16-11-13(2,3)10-14/h4-11H2,1-3H3
InChIKeyKMHBPAATTLKFOL-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.17
Rot. Bonds4

About 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one

1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one (PubChem CID 18722909) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one
PubChem CID18722909
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCSCC(C)(C)C1
InChIInChI=1S/C13H25NOS/c1-4-5-6-7-12(15)14-8-9-16-11-13(2,3)10-14/h4-11H2,1-3H3
InChIKeyKMHBPAATTLKFOL-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 13268906
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CID 13911824
CID 13911824
CID 13911825
CID 13911825
CID 13911826
CID 13911826
CID 13911833
CID 13911833
CID 14625993
CID 14625993
CID 18679236
CID 18679236

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one?
The IUPAC name of 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one (CID 18722909) is 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one.
What is the SMILES notation for 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one?
The canonical SMILES for 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one is CCCCCC(=O)N1CCSCC(C)(C)C1.
What is the InChIKey of 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one?
The InChIKey is KMHBPAATTLKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-4-5-6-7-12(15)14-8-9-16-11-13(2,3)10-14/h4-11H2,1-3H3.
What are the key properties of 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one?
1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one has a molecular weight of 243.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-1,4-thiazepan-4-yl)hexan-1-one is sourced from PubChem (CID 18722909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).