S-[(E)-3-methylbut-1-enyl] ethanethioate

C7H12OS — CID 87148588

IUPACS-[(E)-3-methylbut-1-enyl] ethanethioate
SMILESCC(=O)S/C=C/C(C)C
InChIInChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4-6H,1-3H3/b5-4+
InChIKeyLXUYERSGRCQTJI-SNAWJCMRSA-N
MW144.24 g/mol
LogP2.44
Rot. Bonds2

About S-[(E)-3-methylbut-1-enyl] ethanethioate

S-[(E)-3-methylbut-1-enyl] ethanethioate (PubChem CID 87148588) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is S-[(E)-3-methylbut-1-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-3-methylbut-1-enyl] ethanethioate
PubChem CID87148588
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC NameS-[(E)-3-methylbut-1-enyl] ethanethioate
SMILESCC(=O)S/C=C/C(C)C
InChIInChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4-6H,1-3H3/b5-4+
InChIKeyLXUYERSGRCQTJI-SNAWJCMRSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-methylbut-1-enyl] ethanethioate?
The IUPAC name of S-[(E)-3-methylbut-1-enyl] ethanethioate (CID 87148588) is S-[(E)-3-methylbut-1-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-3-methylbut-1-enyl] ethanethioate?
The canonical SMILES for S-[(E)-3-methylbut-1-enyl] ethanethioate is CC(=O)S/C=C/C(C)C.
What is the InChIKey of S-[(E)-3-methylbut-1-enyl] ethanethioate?
The InChIKey is LXUYERSGRCQTJI-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4-6H,1-3H3/b5-4+.
What are the key properties of S-[(E)-3-methylbut-1-enyl] ethanethioate?
S-[(E)-3-methylbut-1-enyl] ethanethioate has a molecular weight of 144.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-methylbut-1-enyl] ethanethioate is sourced from PubChem (CID 87148588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).