S-(2-methylhex-5-enyl) ethanethioate

C9H16OS — CID 146638456

IUPACS-(2-methylhex-5-enyl) ethanethioate
SMILESC=CCCC(C)CSC(C)=O
InChIInChI=1S/C9H16OS/c1-4-5-6-8(2)7-11-9(3)10/h4,8H,1,5-7H2,2-3H3
InChIKeyPHVXBJHPJHJBGR-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.87
Rot. Bonds5

About S-(2-methylhex-5-enyl) ethanethioate

S-(2-methylhex-5-enyl) ethanethioate (PubChem CID 146638456) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-(2-methylhex-5-enyl) ethanethioate.

Molecular Properties

Compound NameS-(2-methylhex-5-enyl) ethanethioate
PubChem CID146638456
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-(2-methylhex-5-enyl) ethanethioate
SMILESC=CCCC(C)CSC(C)=O
InChIInChI=1S/C9H16OS/c1-4-5-6-8(2)7-11-9(3)10/h4,8H,1,5-7H2,2-3H3
InChIKeyPHVXBJHPJHJBGR-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methylhex-5-enyl) ethanethioate?
The IUPAC name of S-(2-methylhex-5-enyl) ethanethioate (CID 146638456) is S-(2-methylhex-5-enyl) ethanethioate.
What is the SMILES notation for S-(2-methylhex-5-enyl) ethanethioate?
The canonical SMILES for S-(2-methylhex-5-enyl) ethanethioate is C=CCCC(C)CSC(C)=O.
What is the InChIKey of S-(2-methylhex-5-enyl) ethanethioate?
The InChIKey is PHVXBJHPJHJBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-5-6-8(2)7-11-9(3)10/h4,8H,1,5-7H2,2-3H3.
What are the key properties of S-(2-methylhex-5-enyl) ethanethioate?
S-(2-methylhex-5-enyl) ethanethioate has a molecular weight of 172.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylhex-5-enyl) ethanethioate is sourced from PubChem (CID 146638456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).