2-methyl-1-(methyldisulfanyl)butane

C6H14S2 — CID 91748565

IUPAC2-methyl-1-(methyldisulfanyl)butane
SMILESCCC(C)CSSC
InChIInChI=1S/C6H14S2/c1-4-6(2)5-8-7-3/h6H,4-5H2,1-3H3
InChIKeyLAWBWIJWSXXIMD-UHFFFAOYSA-N
MW150.31 g/mol
LogP3.04
Rot. Bonds4

About 2-methyl-1-(methyldisulfanyl)butane

2-methyl-1-(methyldisulfanyl)butane (PubChem CID 91748565) has the molecular formula C6H14S2 and a molecular weight of 150.31 g/mol. Its IUPAC name is 2-methyl-1-(methyldisulfanyl)butane.

Molecular Properties

Compound Name2-methyl-1-(methyldisulfanyl)butane
PubChem CID91748565
Molecular FormulaC6H14S2
Molecular Weight150.31 g/mol
Exact Mass150.05
IUPAC Name2-methyl-1-(methyldisulfanyl)butane
SMILESCCC(C)CSSC
InChIInChI=1S/C6H14S2/c1-4-6(2)5-8-7-3/h6H,4-5H2,1-3H3
InChIKeyLAWBWIJWSXXIMD-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(methyldisulfanyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3,3-Dimethyl-1,2-dithiolane
CID 6453614
Diisoamyl trisulfide
CID 15667721
Ethyl tert-butyl disulphide
CID 138136
Ethyl isobutyl disulfide
CID 520981
Isopropyl isobutyl disulfide
CID 525390
2-Methyl-4,5-dithiaoctane
CID 525412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(methyldisulfanyl)butane?
The IUPAC name of 2-methyl-1-(methyldisulfanyl)butane (CID 91748565) is 2-methyl-1-(methyldisulfanyl)butane.
What is the SMILES notation for 2-methyl-1-(methyldisulfanyl)butane?
The canonical SMILES for 2-methyl-1-(methyldisulfanyl)butane is CCC(C)CSSC.
What is the InChIKey of 2-methyl-1-(methyldisulfanyl)butane?
The InChIKey is LAWBWIJWSXXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2/c1-4-6(2)5-8-7-3/h6H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-(methyldisulfanyl)butane?
2-methyl-1-(methyldisulfanyl)butane has a molecular weight of 150.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(methyldisulfanyl)butane is sourced from PubChem (CID 91748565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).