hexane;methanedithioic acid

C7H16S2 — CID 87451985

IUPAChexane;methanedithioic acid
SMILESCCCCCC.S=CS
InChIInChI=1S/C6H14.CH2S2/c1-3-5-6-4-2;2-1-3/h3-6H2,1-2H3;1H,(H,2,3)
InChIKeyDUFZBCVDGVSISA-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.46
Rot. Bonds3

About hexane;methanedithioic acid

hexane;methanedithioic acid (PubChem CID 87451985) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is hexane;methanedithioic acid.

Molecular Properties

Compound Namehexane;methanedithioic acid
PubChem CID87451985
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Namehexane;methanedithioic acid
SMILESCCCCCC.S=CS
InChIInChI=1S/C6H14.CH2S2/c1-3-5-6-4-2;2-1-3/h3-6H2,1-2H3;1H,(H,2,3)
InChIKeyDUFZBCVDGVSISA-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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hexane;tetrahydrochloride
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henoctacontane
CID 22086342
dohexacontane
CID 522644
hexane;molybdenum
CID 162092649
hexane;tetrahydrate
CID 174107213
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
CID 161246447
CID 161246447

Frequently Asked Questions

What is the IUPAC name of hexane;methanedithioic acid?
The IUPAC name of hexane;methanedithioic acid (CID 87451985) is hexane;methanedithioic acid.
What is the SMILES notation for hexane;methanedithioic acid?
The canonical SMILES for hexane;methanedithioic acid is CCCCCC.S=CS.
What is the InChIKey of hexane;methanedithioic acid?
The InChIKey is DUFZBCVDGVSISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.CH2S2/c1-3-5-6-4-2;2-1-3/h3-6H2,1-2H3;1H,(H,2,3).
What are the key properties of hexane;methanedithioic acid?
hexane;methanedithioic acid has a molecular weight of 164.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methanedithioic acid is sourced from PubChem (CID 87451985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).