1-[(methyldisulfanyl)methylsulfonyl]butane

C6H14O2S3 — CID 150460895

IUPAC1-[(methyldisulfanyl)methylsulfonyl]butane
SMILESCCCCS(=O)(=O)CSSC
InChIInChI=1S/C6H14O2S3/c1-3-4-5-11(7,8)6-10-9-2/h3-6H2,1-2H3
InChIKeyHPTINFCAJIQSIH-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.17
Rot. Bonds6

About 1-[(methyldisulfanyl)methylsulfonyl]butane

1-[(methyldisulfanyl)methylsulfonyl]butane (PubChem CID 150460895) has the molecular formula C6H14O2S3 and a molecular weight of 214.38 g/mol. Its IUPAC name is 1-[(methyldisulfanyl)methylsulfonyl]butane.

Molecular Properties

Compound Name1-[(methyldisulfanyl)methylsulfonyl]butane
PubChem CID150460895
Molecular FormulaC6H14O2S3
Molecular Weight214.38 g/mol
Exact Mass214.02
IUPAC Name1-[(methyldisulfanyl)methylsulfonyl]butane
SMILESCCCCS(=O)(=O)CSSC
InChIInChI=1S/C6H14O2S3/c1-3-4-5-11(7,8)6-10-9-2/h3-6H2,1-2H3
InChIKeyHPTINFCAJIQSIH-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propyl sulfone
CID 11709
Sulfonmethane
CID 8262
Sulfonethylmethane
CID 6433
Isopropyl sulfone
CID 96232
Methyl propyl sulfone
CID 121250
1,2-Bis(methylsulfonyl)ethane
CID 240588
1,3-Dithiane, 1,1,3,3-tetraoxide
CID 117794
Butyl ethyl sulfone
CID 520509
Ethyl Isopropyl Sulfone
CID 21719919
Methyl 1-(methylsulfinyl)propyl disulfide
CID 14704626
Bis(ethylsulfonyl)methane
CID 240593
1,1-Bis(ethylsulfonyl)ethane
CID 313504

Frequently Asked Questions

What is the IUPAC name of 1-[(methyldisulfanyl)methylsulfonyl]butane?
The IUPAC name of 1-[(methyldisulfanyl)methylsulfonyl]butane (CID 150460895) is 1-[(methyldisulfanyl)methylsulfonyl]butane.
What is the SMILES notation for 1-[(methyldisulfanyl)methylsulfonyl]butane?
The canonical SMILES for 1-[(methyldisulfanyl)methylsulfonyl]butane is CCCCS(=O)(=O)CSSC.
What is the InChIKey of 1-[(methyldisulfanyl)methylsulfonyl]butane?
The InChIKey is HPTINFCAJIQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S3/c1-3-4-5-11(7,8)6-10-9-2/h3-6H2,1-2H3.
What are the key properties of 1-[(methyldisulfanyl)methylsulfonyl]butane?
1-[(methyldisulfanyl)methylsulfonyl]butane has a molecular weight of 214.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methyldisulfanyl)methylsulfonyl]butane is sourced from PubChem (CID 150460895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).