1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate

C14H30O2S2 — CID 174948464

IUPAC1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OS.CCCCSCCCC
InChIInChI=1S/C8H18S.C6H12O2S/c1-3-5-7-9-8-6-4-2;1-3-5(4-2)6(7)8-9/h3-8H2,1-2H3;5,9H,3-4H2,1-2H3
InChIKeyGAIPOJZKBYKRJZ-UHFFFAOYSA-N
MW294.53 g/mol
LogP5.13
Rot. Bonds9

About 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate

1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate (PubChem CID 174948464) has the molecular formula C14H30O2S2 and a molecular weight of 294.53 g/mol. Its IUPAC name is 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate.

Molecular Properties

Compound Name1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate
PubChem CID174948464
Molecular FormulaC14H30O2S2
Molecular Weight294.53 g/mol
Exact Mass294.17
IUPAC Name1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OS.CCCCSCCCC
InChIInChI=1S/C8H18S.C6H12O2S/c1-3-5-7-9-8-6-4-2;1-3-5(4-2)6(7)8-9/h3-8H2,1-2H3;5,9H,3-4H2,1-2H3
InChIKeyGAIPOJZKBYKRJZ-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

stannane;sulfanyl 2-butylhexanoate
CID 173108176
CID 88794374
CID 88794374
sulfanyl (Z)-2-ethyloctadec-9-enoate
CID 175507443
ethyl 2-fluoro-2-pentylsulfanylacetate
CID 107746160
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
2-amino-4-butylsulfanylbutanamide
CID 63034099
1-butylsulfanylbutane;hydroiodide
CID 160789075
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
CID 173397805
CID 173397805
antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
CID 159711690
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate?
The IUPAC name of 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate (CID 174948464) is 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate.
What is the SMILES notation for 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate?
The canonical SMILES for 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate is CCC(CC)C(=O)OS.CCCCSCCCC.
What is the InChIKey of 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate?
The InChIKey is GAIPOJZKBYKRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S.C6H12O2S/c1-3-5-7-9-8-6-4-2;1-3-5(4-2)6(7)8-9/h3-8H2,1-2H3;5,9H,3-4H2,1-2H3.
What are the key properties of 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate?
1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate has a molecular weight of 294.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate is sourced from PubChem (CID 174948464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).