S-(3-methylhexyl) ethanethioate

C9H18OS — CID 123530328

IUPACS-(3-methylhexyl) ethanethioate
SMILESCCCC(C)CCSC(C)=O
InChIInChI=1S/C9H18OS/c1-4-5-8(2)6-7-11-9(3)10/h8H,4-7H2,1-3H3
InChIKeyZYHMNMGIDBFLNH-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.09
Rot. Bonds5

About S-(3-methylhexyl) ethanethioate

S-(3-methylhexyl) ethanethioate (PubChem CID 123530328) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is S-(3-methylhexyl) ethanethioate.

Molecular Properties

Compound NameS-(3-methylhexyl) ethanethioate
PubChem CID123530328
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameS-(3-methylhexyl) ethanethioate
SMILESCCCC(C)CCSC(C)=O
InChIInChI=1S/C9H18OS/c1-4-5-8(2)6-7-11-9(3)10/h8H,4-7H2,1-3H3
InChIKeyZYHMNMGIDBFLNH-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.09
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-(3-methylhexyl) ethanethioate?
The IUPAC name of S-(3-methylhexyl) ethanethioate (CID 123530328) is S-(3-methylhexyl) ethanethioate.
What is the SMILES notation for S-(3-methylhexyl) ethanethioate?
The canonical SMILES for S-(3-methylhexyl) ethanethioate is CCCC(C)CCSC(C)=O.
What is the InChIKey of S-(3-methylhexyl) ethanethioate?
The InChIKey is ZYHMNMGIDBFLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-5-8(2)6-7-11-9(3)10/h8H,4-7H2,1-3H3.
What are the key properties of S-(3-methylhexyl) ethanethioate?
S-(3-methylhexyl) ethanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylhexyl) ethanethioate is sourced from PubChem (CID 123530328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).