6-ethylsulfanylhept-3-en-2-one

C9H16OS — CID 54457611

IUPAC6-ethylsulfanylhept-3-en-2-one
SMILESCCSC(C)CC=CC(C)=O
InChIInChI=1S/C9H16OS/c1-4-11-9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
InChIKeyWZHZGZNRMBGZCR-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.66
Rot. Bonds5

About 6-ethylsulfanylhept-3-en-2-one

6-ethylsulfanylhept-3-en-2-one (PubChem CID 54457611) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 6-ethylsulfanylhept-3-en-2-one.

Molecular Properties

Compound Name6-ethylsulfanylhept-3-en-2-one
PubChem CID54457611
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name6-ethylsulfanylhept-3-en-2-one
SMILESCCSC(C)CC=CC(C)=O
InChIInChI=1S/C9H16OS/c1-4-11-9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
InChIKeyWZHZGZNRMBGZCR-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.66
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 6-ethylsulfanylhept-3-en-2-one?
The IUPAC name of 6-ethylsulfanylhept-3-en-2-one (CID 54457611) is 6-ethylsulfanylhept-3-en-2-one.
What is the SMILES notation for 6-ethylsulfanylhept-3-en-2-one?
The canonical SMILES for 6-ethylsulfanylhept-3-en-2-one is CCSC(C)CC=CC(C)=O.
What is the InChIKey of 6-ethylsulfanylhept-3-en-2-one?
The InChIKey is WZHZGZNRMBGZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-11-9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3.
What are the key properties of 6-ethylsulfanylhept-3-en-2-one?
6-ethylsulfanylhept-3-en-2-one has a molecular weight of 172.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanylhept-3-en-2-one is sourced from PubChem (CID 54457611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).