S-[(1S)-1-butoxyethyl] ethanethioate

C8H16O2S — CID 129365643

IUPACS-[(1S)-1-butoxyethyl] ethanethioate
SMILESCCCCO[C@H](C)SC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-5-6-10-8(3)11-7(2)9/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyLTWKNWPEJBUNRW-QMMMGPOBSA-N
MW176.28 g/mol
LogP2.43
Rot. Bonds5

About S-[(1S)-1-butoxyethyl] ethanethioate

S-[(1S)-1-butoxyethyl] ethanethioate (PubChem CID 129365643) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is S-[(1S)-1-butoxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[(1S)-1-butoxyethyl] ethanethioate
PubChem CID129365643
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC NameS-[(1S)-1-butoxyethyl] ethanethioate
SMILESCCCCO[C@H](C)SC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-5-6-10-8(3)11-7(2)9/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyLTWKNWPEJBUNRW-QMMMGPOBSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3-tetrabutoxypropan-2-one
CID 546234
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
butyl 2-(1-tridecoxyethylsulfanyl)acetate
CID 56992476
3-pentoxybutan-2-one
CID 43801294
hexyl 3-acetylsulfanylbutanoate
CID 87907665
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
sodium 2-butoxypropanoate
CID 141029680
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
S-[(3R)-1-methoxyheptan-3-yl] ethanethioate
CID 12009859
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
CID 159701402
CID 159701402
2-butoxy-3-hydroxybutanoic acid
CID 57027353

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-butoxyethyl] ethanethioate?
The IUPAC name of S-[(1S)-1-butoxyethyl] ethanethioate (CID 129365643) is S-[(1S)-1-butoxyethyl] ethanethioate.
What is the SMILES notation for S-[(1S)-1-butoxyethyl] ethanethioate?
The canonical SMILES for S-[(1S)-1-butoxyethyl] ethanethioate is CCCCO[C@H](C)SC(C)=O.
What is the InChIKey of S-[(1S)-1-butoxyethyl] ethanethioate?
The InChIKey is LTWKNWPEJBUNRW-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-5-6-10-8(3)11-7(2)9/h8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of S-[(1S)-1-butoxyethyl] ethanethioate?
S-[(1S)-1-butoxyethyl] ethanethioate has a molecular weight of 176.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-butoxyethyl] ethanethioate is sourced from PubChem (CID 129365643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).