S-ethyl 3-sulfanylbutanethioate

C6H12OS2 — CID 87476653

IUPACS-ethyl 3-sulfanylbutanethioate
SMILESCCSC(=O)CC(C)S
InChIInChI=1S/C6H12OS2/c1-3-9-6(7)4-5(2)8/h5,8H,3-4H2,1-2H3
InChIKeyUXWVOHMWNGFBRK-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.97
Rot. Bonds3

About S-ethyl 3-sulfanylbutanethioate

S-ethyl 3-sulfanylbutanethioate (PubChem CID 87476653) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is S-ethyl 3-sulfanylbutanethioate.

Molecular Properties

Compound NameS-ethyl 3-sulfanylbutanethioate
PubChem CID87476653
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC NameS-ethyl 3-sulfanylbutanethioate
SMILESCCSC(=O)CC(C)S
InChIInChI=1S/C6H12OS2/c1-3-9-6(7)4-5(2)8/h5,8H,3-4H2,1-2H3
InChIKeyUXWVOHMWNGFBRK-UHFFFAOYSA-N
XLogP1.97
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 2-hydroxyethanethioate
CID 57098490
S-ethyl (E,3R)-3-hydroxyhex-4-enethioate
CID 101168874
S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate
CID 121221682
(2S,5S)-5-methyl-2-sulfanylheptan-4-one
CID 129391433
S-cyclohexyl 3-sulfanylbutanethioate
CID 87474709
2-oxo-4-sulfanylpentanoic acid
CID 88696921
S-ethyl 3-oxobutanethioate
CID 538325
S-ethyl 2-methoxyethanethioate
CID 15145870
(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium
CID 71380765
ethane-1,2-diol;tris(3-sulfanylbutanoic acid)
CID 175745921
triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
CID 90697041
S-[3,3-bis(sulfanyl)propanoylsulfanyl] 3,3-bis(sulfanyl)propanethioate
CID 87477983

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-sulfanylbutanethioate?
The IUPAC name of S-ethyl 3-sulfanylbutanethioate (CID 87476653) is S-ethyl 3-sulfanylbutanethioate.
What is the SMILES notation for S-ethyl 3-sulfanylbutanethioate?
The canonical SMILES for S-ethyl 3-sulfanylbutanethioate is CCSC(=O)CC(C)S.
What is the InChIKey of S-ethyl 3-sulfanylbutanethioate?
The InChIKey is UXWVOHMWNGFBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-3-9-6(7)4-5(2)8/h5,8H,3-4H2,1-2H3.
What are the key properties of S-ethyl 3-sulfanylbutanethioate?
S-ethyl 3-sulfanylbutanethioate has a molecular weight of 164.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-sulfanylbutanethioate is sourced from PubChem (CID 87476653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).