5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one

C11H19NOS — CID 103074030

IUPAC5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(C)CCC1=O
InChIInChI=1S/C11H19NOS/c1-9-3-4-11(13)12(6-5-9)7-10(2)8-14/h9,14H,2-8H2,1H3
InChIKeyDINZRVRYXICQQZ-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.12
Rot. Bonds3

About 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one

5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (PubChem CID 103074030) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.

Molecular Properties

Compound Name5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
PubChem CID103074030
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(C)CCC1=O
InChIInChI=1S/C11H19NOS/c1-9-3-4-11(13)12(6-5-9)7-10(2)8-14/h9,14H,2-8H2,1H3
InChIKeyDINZRVRYXICQQZ-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Sulfanylmethyl)butyl]azepan-2-one
CID 80021361
1-(3-Methyl-5-sulfanylpentyl)azepane-2,7-dione
CID 80021989
1-[2-(Sulfanylmethyl)pentyl]azepane-2,7-dione
CID 80022190
1-(3-Methyl-5-sulfanylpentyl)azepan-2-one
CID 80022254
1-[2-(Sulfanylmethyl)pentyl]azepan-2-one
CID 80022458
1-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]-5-ethylazepan-2-one
CID 80030385
5-Propyl-1-(4-sulfanylbutyl)azepan-2-one
CID 80030392
5,5-Dimethyl-1-[2-(sulfanylmethyl)butyl]azepan-2-one
CID 80030450
5-Tert-butyl-1-(2-sulfanylethyl)azepan-2-one
CID 80030499
5-Methyl-1-(3-methyl-5-sulfanylpentyl)azepan-2-one
CID 80030509
5,5-Dimethyl-1-(2-methyl-3-sulfanylpropyl)azepan-2-one
CID 80030557
5-Propan-2-yl-1-(2-sulfanylethyl)azepan-2-one
CID 80030616

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The IUPAC name of 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (CID 103074030) is 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.
What is the SMILES notation for 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The canonical SMILES for 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is C=C(CS)CN1CCC(C)CCC1=O.
What is the InChIKey of 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The InChIKey is DINZRVRYXICQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-9-3-4-11(13)12(6-5-9)7-10(2)8-14/h9,14H,2-8H2,1H3.
What are the key properties of 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one has a molecular weight of 213.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is sourced from PubChem (CID 103074030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).