S-(4-methylpentyl) ethanethioate

C8H16OS — CID 58676407

IUPACS-(4-methylpentyl) ethanethioate
SMILESCC(=O)SCCCC(C)C
InChIInChI=1S/C8H16OS/c1-7(2)5-4-6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKeyADNPCNQPNNGEIN-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.70
Rot. Bonds4

About S-(4-methylpentyl) ethanethioate

S-(4-methylpentyl) ethanethioate (PubChem CID 58676407) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is S-(4-methylpentyl) ethanethioate.

Molecular Properties

Compound NameS-(4-methylpentyl) ethanethioate
PubChem CID58676407
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC NameS-(4-methylpentyl) ethanethioate
SMILESCC(=O)SCCCC(C)C
InChIInChI=1S/C8H16OS/c1-7(2)5-4-6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKeyADNPCNQPNNGEIN-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
CID 170419643
S-[(3S)-3-aminobutyl] ethanethioate
CID 55285590
S-heptadecyl ethanethioate
CID 540884
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711
S-(2-iodoethyl) ethanethioate
CID 19083077
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
CID 59080417
S-(3-hydroxypentyl) ethanethioate
CID 130124835
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(7-oxoheptyl) ethanethioate
CID 10631482
2-methylnonadecane;propan-2-one
CID 141405407
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744

Frequently Asked Questions

What is the IUPAC name of S-(4-methylpentyl) ethanethioate?
The IUPAC name of S-(4-methylpentyl) ethanethioate (CID 58676407) is S-(4-methylpentyl) ethanethioate.
What is the SMILES notation for S-(4-methylpentyl) ethanethioate?
The canonical SMILES for S-(4-methylpentyl) ethanethioate is CC(=O)SCCCC(C)C.
What is the InChIKey of S-(4-methylpentyl) ethanethioate?
The InChIKey is ADNPCNQPNNGEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-7(2)5-4-6-10-8(3)9/h7H,4-6H2,1-3H3.
What are the key properties of S-(4-methylpentyl) ethanethioate?
S-(4-methylpentyl) ethanethioate has a molecular weight of 160.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpentyl) ethanethioate is sourced from PubChem (CID 58676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).