1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one

C10H17NOS — CID 107453812

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C10H17NOS/c1-4-9(12)11-6-5-10(2,3)13-8-7-11/h4H,1,5-8H2,2-3H3
InChIKeyPFQBETWKXNNPFA-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.92
Rot. Bonds1

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one

1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 107453812) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID107453812
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C10H17NOS/c1-4-9(12)11-6-5-10(2,3)13-8-7-11/h4H,1,5-8H2,2-3H3
InChIKeyPFQBETWKXNNPFA-UHFFFAOYSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one (CID 107453812) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is PFQBETWKXNNPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-4-9(12)11-6-5-10(2,3)13-8-7-11/h4H,1,5-8H2,2-3H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 199.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 107453812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).