S-hept-6-enyl ethanethioate

C9H16OS — CID 87504553

IUPACS-hept-6-enyl ethanethioate
SMILESC=CCCCCCSC(C)=O
InChIInChI=1S/C9H16OS/c1-3-4-5-6-7-8-11-9(2)10/h3H,1,4-8H2,2H3
InChIKeyNWDYUEBPNXOFDA-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.01
Rot. Bonds6

About S-hept-6-enyl ethanethioate

S-hept-6-enyl ethanethioate (PubChem CID 87504553) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-hept-6-enyl ethanethioate.

Molecular Properties

Compound NameS-hept-6-enyl ethanethioate
PubChem CID87504553
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-hept-6-enyl ethanethioate
SMILESC=CCCCCCSC(C)=O
InChIInChI=1S/C9H16OS/c1-3-4-5-6-7-8-11-9(2)10/h3H,1,4-8H2,2H3
InChIKeyNWDYUEBPNXOFDA-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(1S)-cyclohex-2-en-1-yl] ethanethioate
CID 11389519
S-pent-4-enyl ethanethioate
CID 91295644
s-But-3-en-1-yl ethanethioate
CID 242800
S-oct-7-enyl ethanethioate
CID 536587
S-[(Z)-hex-1-enyl] pentanethioate
CID 101217538
1-Ethylsulfanylhex-5-en-3-one
CID 134986506
S-hex-5-enyl ethanethioate
CID 10397081
S-non-8-enyl ethanethioate
CID 10856513
3-Acetylmercaptocycloheptene
CID 12620959
S-Undec-10-en-1-yl ethanethioate
CID 15481055
S-hex-1-en-3-yl ethanethioate
CID 15877636
S-[(E)-oct-2-enyl] ethanethioate
CID 21306007

Frequently Asked Questions

What is the IUPAC name of S-hept-6-enyl ethanethioate?
The IUPAC name of S-hept-6-enyl ethanethioate (CID 87504553) is S-hept-6-enyl ethanethioate.
What is the SMILES notation for S-hept-6-enyl ethanethioate?
The canonical SMILES for S-hept-6-enyl ethanethioate is C=CCCCCCSC(C)=O.
What is the InChIKey of S-hept-6-enyl ethanethioate?
The InChIKey is NWDYUEBPNXOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-5-6-7-8-11-9(2)10/h3H,1,4-8H2,2H3.
What are the key properties of S-hept-6-enyl ethanethioate?
S-hept-6-enyl ethanethioate has a molecular weight of 172.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hept-6-enyl ethanethioate is sourced from PubChem (CID 87504553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).