7,7-dimethyl-4-propyl-1,4-thiazepan-5-one

C10H19NOS — CID 18679236

IUPAC7,7-dimethyl-4-propyl-1,4-thiazepan-5-one
SMILESCCCN1CCSC(C)(C)CC1=O
InChIInChI=1S/C10H19NOS/c1-4-5-11-6-7-13-10(2,3)8-9(11)12/h4-8H2,1-3H3
InChIKeyLGQYNKFELCTTQI-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.14
Rot. Bonds2

About 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one

7,7-dimethyl-4-propyl-1,4-thiazepan-5-one (PubChem CID 18679236) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name7,7-dimethyl-4-propyl-1,4-thiazepan-5-one
PubChem CID18679236
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name7,7-dimethyl-4-propyl-1,4-thiazepan-5-one
SMILESCCCN1CCSC(C)(C)CC1=O
InChIInChI=1S/C10H19NOS/c1-4-5-11-6-7-13-10(2,3)8-9(11)12/h4-8H2,1-3H3
InChIKeyLGQYNKFELCTTQI-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one?
The IUPAC name of 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one (CID 18679236) is 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one.
What is the SMILES notation for 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one?
The canonical SMILES for 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one is CCCN1CCSC(C)(C)CC1=O.
What is the InChIKey of 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one?
The InChIKey is LGQYNKFELCTTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-4-5-11-6-7-13-10(2,3)8-9(11)12/h4-8H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one?
7,7-dimethyl-4-propyl-1,4-thiazepan-5-one has a molecular weight of 201.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-propyl-1,4-thiazepan-5-one is sourced from PubChem (CID 18679236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).