1-(1-methylsulfanylpropyldisulfanyl)butane

C8H18S3 — CID 101415651

IUPAC1-(1-methylsulfanylpropyldisulfanyl)butane
SMILESCCCCSSC(CC)SC
InChIInChI=1S/C8H18S3/c1-4-6-7-10-11-8(5-2)9-3/h8H,4-7H2,1-3H3
InChIKeyUPAOYAAHONYLHZ-UHFFFAOYSA-N
MW210.43 g/mol
LogP4.27
Rot. Bonds7

About 1-(1-methylsulfanylpropyldisulfanyl)butane

1-(1-methylsulfanylpropyldisulfanyl)butane (PubChem CID 101415651) has the molecular formula C8H18S3 and a molecular weight of 210.43 g/mol. Its IUPAC name is 1-(1-methylsulfanylpropyldisulfanyl)butane.

Molecular Properties

Compound Name1-(1-methylsulfanylpropyldisulfanyl)butane
PubChem CID101415651
Molecular FormulaC8H18S3
Molecular Weight210.43 g/mol
Exact Mass210.06
IUPAC Name1-(1-methylsulfanylpropyldisulfanyl)butane
SMILESCCCCSSC(CC)SC
InChIInChI=1S/C8H18S3/c1-4-6-7-10-11-8(5-2)9-3/h8H,4-7H2,1-3H3
InChIKeyUPAOYAAHONYLHZ-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylpropyldisulfanyl)butane?
The IUPAC name of 1-(1-methylsulfanylpropyldisulfanyl)butane (CID 101415651) is 1-(1-methylsulfanylpropyldisulfanyl)butane.
What is the SMILES notation for 1-(1-methylsulfanylpropyldisulfanyl)butane?
The canonical SMILES for 1-(1-methylsulfanylpropyldisulfanyl)butane is CCCCSSC(CC)SC.
What is the InChIKey of 1-(1-methylsulfanylpropyldisulfanyl)butane?
The InChIKey is UPAOYAAHONYLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S3/c1-4-6-7-10-11-8(5-2)9-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-(1-methylsulfanylpropyldisulfanyl)butane?
1-(1-methylsulfanylpropyldisulfanyl)butane has a molecular weight of 210.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylpropyldisulfanyl)butane is sourced from PubChem (CID 101415651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).