1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione

C10H15NO2S — CID 103073949

IUPAC1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione
SMILESC=C(CS)CN1C(=O)CCCCC1=O
InChIInChI=1S/C10H15NO2S/c1-8(7-14)6-11-9(12)4-2-3-5-10(11)13/h14H,1-7H2
InChIKeyQGUXRLKZRYCETI-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.40
Rot. Bonds3

About 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione

1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione (PubChem CID 103073949) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione
PubChem CID103073949
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione
SMILESC=C(CS)CN1C(=O)CCCCC1=O
InChIInChI=1S/C10H15NO2S/c1-8(7-14)6-11-9(12)4-2-3-5-10(11)13/h14H,1-7H2
InChIKeyQGUXRLKZRYCETI-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione (CID 103073949) is 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione is C=C(CS)CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione?
The InChIKey is QGUXRLKZRYCETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-8(7-14)6-11-9(12)4-2-3-5-10(11)13/h14H,1-7H2.
What are the key properties of 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione?
1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione has a molecular weight of 213.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(sulfanylmethyl)prop-2-enyl]azepane-2,7-dione is sourced from PubChem (CID 103073949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).