1-ethylsulfanylhept-3-en-2-one

C9H16OS — CID 141174038

IUPAC1-ethylsulfanylhept-3-en-2-one
SMILESCCCC=CC(=O)CSCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-9(10)8-11-4-2/h6-7H,3-5,8H2,1-2H3
InChIKeySOJTVJBKKDUYEN-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.66
Rot. Bonds6

About 1-ethylsulfanylhept-3-en-2-one

1-ethylsulfanylhept-3-en-2-one (PubChem CID 141174038) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-ethylsulfanylhept-3-en-2-one.

Molecular Properties

Compound Name1-ethylsulfanylhept-3-en-2-one
PubChem CID141174038
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-ethylsulfanylhept-3-en-2-one
SMILESCCCC=CC(=O)CSCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-9(10)8-11-4-2/h6-7H,3-5,8H2,1-2H3
InChIKeySOJTVJBKKDUYEN-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

(E)-1-fluorohept-3-en-2-one
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(E)-hex-2-enoic acid
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docosakis(hex-2-enoic acid);phosphane
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2,2-dimethyldec-6-en-5-one
CID 141426644
hept-3-en-2-one;oct-3-en-2-one
CID 159843047
(E)-hex-2-enamide;hydrochloride
CID 141291310
1-pyrrol-1-ylhex-2-en-1-one
CID 72789565
N-chlorohex-2-enamide
CID 140536866
(Z)-2,2-dimethyloct-4-en-3-one
CID 131248601
(4Z,7E,10E,13E,18E)-17-oxodocosa-4,7,10,13,18-pentaenoic acid
CID 10269046

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylhept-3-en-2-one?
The IUPAC name of 1-ethylsulfanylhept-3-en-2-one (CID 141174038) is 1-ethylsulfanylhept-3-en-2-one.
What is the SMILES notation for 1-ethylsulfanylhept-3-en-2-one?
The canonical SMILES for 1-ethylsulfanylhept-3-en-2-one is CCCC=CC(=O)CSCC.
What is the InChIKey of 1-ethylsulfanylhept-3-en-2-one?
The InChIKey is SOJTVJBKKDUYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-6-7-9(10)8-11-4-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-ethylsulfanylhept-3-en-2-one?
1-ethylsulfanylhept-3-en-2-one has a molecular weight of 172.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylhept-3-en-2-one is sourced from PubChem (CID 141174038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).