1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one

C10H17NOS — CID 154991972

IUPAC1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@@H](SC)C1
InChIInChI=1S/C10H17NOS/c1-3-10(12)11-7-5-4-6-9(8-11)13-2/h3,9H,1,4-8H2,2H3/t9-/m1/s1
InChIKeyJWQMGWMHJQWZNU-SECBINFHSA-N
MW199.32 g/mol
LogP1.92
Rot. Bonds2

About 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one

1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one (PubChem CID 154991972) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one
PubChem CID154991972
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@@H](SC)C1
InChIInChI=1S/C10H17NOS/c1-3-10(12)11-7-5-4-6-9(8-11)13-2/h3,9H,1,4-8H2,2H3/t9-/m1/s1
InChIKeyJWQMGWMHJQWZNU-SECBINFHSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one (CID 154991972) is 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@@H](SC)C1.
What is the InChIKey of 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one?
The InChIKey is JWQMGWMHJQWZNU-SECBINFHSA-N. The full InChI is InChI=1S/C10H17NOS/c1-3-10(12)11-7-5-4-6-9(8-11)13-2/h3,9H,1,4-8H2,2H3/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one?
1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one has a molecular weight of 199.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154991972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).