(E)-3-methyl-1-(methyldisulfanyl)but-1-ene

C6H12S2 — CID 71587664

IUPAC(E)-3-methyl-1-(methyldisulfanyl)but-1-ene
SMILESCSS/C=C/C(C)C
InChIInChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+
InChIKeyNNYHMALQRVQTNK-SNAWJCMRSA-N
MW148.30 g/mol
LogP3.17
Rot. Bonds3

About (E)-3-methyl-1-(methyldisulfanyl)but-1-ene

(E)-3-methyl-1-(methyldisulfanyl)but-1-ene (PubChem CID 71587664) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is (E)-3-methyl-1-(methyldisulfanyl)but-1-ene.

Molecular Properties

Compound Name(E)-3-methyl-1-(methyldisulfanyl)but-1-ene
PubChem CID71587664
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name(E)-3-methyl-1-(methyldisulfanyl)but-1-ene
SMILESCSS/C=C/C(C)C
InChIInChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+
InChIKeyNNYHMALQRVQTNK-SNAWJCMRSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-1-(methyldisulfanyl)but-1-ene?
The IUPAC name of (E)-3-methyl-1-(methyldisulfanyl)but-1-ene (CID 71587664) is (E)-3-methyl-1-(methyldisulfanyl)but-1-ene.
What is the SMILES notation for (E)-3-methyl-1-(methyldisulfanyl)but-1-ene?
The canonical SMILES for (E)-3-methyl-1-(methyldisulfanyl)but-1-ene is CSS/C=C/C(C)C.
What is the InChIKey of (E)-3-methyl-1-(methyldisulfanyl)but-1-ene?
The InChIKey is NNYHMALQRVQTNK-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+.
What are the key properties of (E)-3-methyl-1-(methyldisulfanyl)but-1-ene?
(E)-3-methyl-1-(methyldisulfanyl)but-1-ene has a molecular weight of 148.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-1-(methyldisulfanyl)but-1-ene is sourced from PubChem (CID 71587664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).