2-butylpropanedithial

C7H12S2 — CID 57039240

IUPAC2-butylpropanedithial
SMILESCCCCC(C=S)C=S
InChIInChI=1S/C7H12S2/c1-2-3-4-7(5-8)6-9/h5-7H,2-4H2,1H3
InChIKeyXDRRJELUMKGSPE-UHFFFAOYSA-N
MW160.31 g/mol
LogP2.79
Rot. Bonds5

About 2-butylpropanedithial

2-butylpropanedithial (PubChem CID 57039240) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 2-butylpropanedithial.

Molecular Properties

Compound Name2-butylpropanedithial
PubChem CID57039240
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name2-butylpropanedithial
SMILESCCCCC(C=S)C=S
InChIInChI=1S/C7H12S2/c1-2-3-4-7(5-8)6-9/h5-7H,2-4H2,1H3
InChIKeyXDRRJELUMKGSPE-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-fluorononane
CID 14113820
2-propyloctanethial
CID 57421668
N-nonan-5-ylnonan-5-amine
CID 86205180
2-undecylpropanedial
CID 20505732
3-ethylhept-1-ene
CID 12923943
3-ethenylnon-1-ene
CID 123641938
octa-2,6-diene;4-prop-1-enyloct-2-ene
CID 159592466
2-hydroxypentanethial
CID 54438498
tributyl(methyl)phosphanium
CID 2760115
tetrabutylphosphanium;tin(4+)
CID 160650774
hexane;methanedithioic acid
CID 87451985
2-ethylhexanal;phosphane
CID 174518467

Frequently Asked Questions

What is the IUPAC name of 2-butylpropanedithial?
The IUPAC name of 2-butylpropanedithial (CID 57039240) is 2-butylpropanedithial.
What is the SMILES notation for 2-butylpropanedithial?
The canonical SMILES for 2-butylpropanedithial is CCCCC(C=S)C=S.
What is the InChIKey of 2-butylpropanedithial?
The InChIKey is XDRRJELUMKGSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-2-3-4-7(5-8)6-9/h5-7H,2-4H2,1H3.
What are the key properties of 2-butylpropanedithial?
2-butylpropanedithial has a molecular weight of 160.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpropanedithial is sourced from PubChem (CID 57039240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).