octane;sulfanediol

C8H20O2S — CID 158810031

IUPACoctane;sulfanediol
SMILESCCCCCCCC.OSO
InChIInChI=1S/C8H18.H2O2S/c1-3-5-7-8-6-4-2;1-3-2/h3-8H2,1-2H3;1-2H
InChIKeyIUOHRPIIHJVJCH-UHFFFAOYSA-N
MW180.31 g/mol
LogP4.03
Rot. Bonds5

About octane;sulfanediol

octane;sulfanediol (PubChem CID 158810031) has the molecular formula C8H20O2S and a molecular weight of 180.31 g/mol. Its IUPAC name is octane;sulfanediol.

Molecular Properties

Compound Nameoctane;sulfanediol
PubChem CID158810031
Molecular FormulaC8H20O2S
Molecular Weight180.31 g/mol
Exact Mass180.12
IUPAC Nameoctane;sulfanediol
SMILESCCCCCCCC.OSO
InChIInChI=1S/C8H18.H2O2S/c1-3-5-7-8-6-4-2;1-3-2/h3-8H2,1-2H3;1-2H
InChIKeyIUOHRPIIHJVJCH-UHFFFAOYSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;undecane
CID 161373911
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644
heptahectane
CID 123338944

Frequently Asked Questions

What is the IUPAC name of octane;sulfanediol?
The IUPAC name of octane;sulfanediol (CID 158810031) is octane;sulfanediol.
What is the SMILES notation for octane;sulfanediol?
The canonical SMILES for octane;sulfanediol is CCCCCCCC.OSO.
What is the InChIKey of octane;sulfanediol?
The InChIKey is IUOHRPIIHJVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.H2O2S/c1-3-5-7-8-6-4-2;1-3-2/h3-8H2,1-2H3;1-2H.
What are the key properties of octane;sulfanediol?
octane;sulfanediol has a molecular weight of 180.31 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane;sulfanediol is sourced from PubChem (CID 158810031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).