butan-1-ol;ethanol;bis(1-sulfanylethanol)

C10H28O4S2 — CID 159841433

IUPACbutan-1-ol;ethanol;bis(1-sulfanylethanol)
SMILESCC(O)S.CC(O)S.CCCCO.CCO
InChIInChI=1S/C4H10O.2C2H6OS.C2H6O/c1-2-3-4-5;2*1-2(3)4;1-2-3/h5H,2-4H2,1H3;2*2-4H,1H3;3H,2H2,1H3
InChIKeyNOSMYUWODQALEX-UHFFFAOYSA-N
MW276.46 g/mol
LogP1.29
Rot. Bonds2

About butan-1-ol;ethanol;bis(1-sulfanylethanol)

butan-1-ol;ethanol;bis(1-sulfanylethanol) (PubChem CID 159841433) has the molecular formula C10H28O4S2 and a molecular weight of 276.46 g/mol. Its IUPAC name is butan-1-ol;ethanol;bis(1-sulfanylethanol).

Molecular Properties

Compound Namebutan-1-ol;ethanol;bis(1-sulfanylethanol)
PubChem CID159841433
Molecular FormulaC10H28O4S2
Molecular Weight276.46 g/mol
Exact Mass276.14
IUPAC Namebutan-1-ol;ethanol;bis(1-sulfanylethanol)
SMILESCC(O)S.CC(O)S.CCCCO.CCO
InChIInChI=1S/C4H10O.2C2H6OS.C2H6O/c1-2-3-4-5;2*1-2(3)4;1-2-3/h5H,2-4H2,1H3;2*2-4H,1H3;3H,2H2,1H3
InChIKeyNOSMYUWODQALEX-UHFFFAOYSA-N
XLogP1.29
TPSA80.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;ethanol;bis(1-sulfanylethanol)?
The IUPAC name of butan-1-ol;ethanol;bis(1-sulfanylethanol) (CID 159841433) is butan-1-ol;ethanol;bis(1-sulfanylethanol).
What is the SMILES notation for butan-1-ol;ethanol;bis(1-sulfanylethanol)?
The canonical SMILES for butan-1-ol;ethanol;bis(1-sulfanylethanol) is CC(O)S.CC(O)S.CCCCO.CCO.
What is the InChIKey of butan-1-ol;ethanol;bis(1-sulfanylethanol)?
The InChIKey is NOSMYUWODQALEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.2C2H6OS.C2H6O/c1-2-3-4-5;2*1-2(3)4;1-2-3/h5H,2-4H2,1H3;2*2-4H,1H3;3H,2H2,1H3.
What are the key properties of butan-1-ol;ethanol;bis(1-sulfanylethanol)?
butan-1-ol;ethanol;bis(1-sulfanylethanol) has a molecular weight of 276.46 g/mol, XLogP of 1.29, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;ethanol;bis(1-sulfanylethanol) is sourced from PubChem (CID 159841433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).