1-(ethyldisulfanyl)-3-methylbutane

C7H16S2 — CID 525420

IUPAC1-(ethyldisulfanyl)-3-methylbutane
SMILESCCSSCCC(C)C
InChIInChI=1S/C7H16S2/c1-4-8-9-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyWBNPOKKTOJCASH-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.43
Rot. Bonds5

About 1-(ethyldisulfanyl)-3-methylbutane

1-(ethyldisulfanyl)-3-methylbutane (PubChem CID 525420) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is 1-(ethyldisulfanyl)-3-methylbutane.

Molecular Properties

Compound Name1-(ethyldisulfanyl)-3-methylbutane
PubChem CID525420
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Name1-(ethyldisulfanyl)-3-methylbutane
SMILESCCSSCCC(C)C
InChIInChI=1S/C7H16S2/c1-4-8-9-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyWBNPOKKTOJCASH-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isoamyl mercaptan
CID 10925
Methyl isopentyl disulfide
CID 534377
Diisoamyl disulfide
CID 74915
2-Methyl-1-butanethiol
CID 15877
3-Methyl-2-butanethiol
CID 519823
Disulfide, bis(2-methylpropyl)
CID 80284
Diisoamyl trisulfide
CID 15667721
Disulfide, (1-methylethyl) (1,1-dimethylethyl)
CID 142648
Ethyl isobutyl disulfide
CID 520981
Isopropyl isobutyl disulfide
CID 525390
2-Methyl-4,5-dithiaoctane
CID 525412
n-Butyl isopentyl disulphide
CID 537732

Frequently Asked Questions

What is the IUPAC name of 1-(ethyldisulfanyl)-3-methylbutane?
The IUPAC name of 1-(ethyldisulfanyl)-3-methylbutane (CID 525420) is 1-(ethyldisulfanyl)-3-methylbutane.
What is the SMILES notation for 1-(ethyldisulfanyl)-3-methylbutane?
The canonical SMILES for 1-(ethyldisulfanyl)-3-methylbutane is CCSSCCC(C)C.
What is the InChIKey of 1-(ethyldisulfanyl)-3-methylbutane?
The InChIKey is WBNPOKKTOJCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-4-8-9-6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-(ethyldisulfanyl)-3-methylbutane?
1-(ethyldisulfanyl)-3-methylbutane has a molecular weight of 164.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethyldisulfanyl)-3-methylbutane is sourced from PubChem (CID 525420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).