2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane

C10H18OS3 — CID 44580522

IUPAC2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane
SMILESC=CCSS/C=C/CS(=O)C(C)(C)C
InChIInChI=1S/C10H18OS3/c1-5-7-12-13-8-6-9-14(11)10(2,3)4/h5-6,8H,1,7,9H2,2-4H3/b8-6+
InChIKeyBBRBBRJSLGXBFW-SOFGYWHQSA-N
MW250.45 g/mol
LogP3.61
Rot. Bonds6

About 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane

2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane (PubChem CID 44580522) has the molecular formula C10H18OS3 and a molecular weight of 250.45 g/mol. Its IUPAC name is 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane.

Molecular Properties

Compound Name2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane
PubChem CID44580522
Molecular FormulaC10H18OS3
Molecular Weight250.45 g/mol
Exact Mass250.05
IUPAC Name2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane
SMILESC=CCSS/C=C/CS(=O)C(C)(C)C
InChIInChI=1S/C10H18OS3/c1-5-7-12-13-8-6-9-14(11)10(2,3)4/h5-6,8H,1,7,9H2,2-4H3/b8-6+
InChIKeyBBRBBRJSLGXBFW-SOFGYWHQSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.45
LogP ≤ 53.61
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane?
The IUPAC name of 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane (CID 44580522) is 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane.
What is the SMILES notation for 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane?
The canonical SMILES for 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane is C=CCSS/C=C/CS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane?
The InChIKey is BBRBBRJSLGXBFW-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H18OS3/c1-5-7-12-13-8-6-9-14(11)10(2,3)4/h5-6,8H,1,7,9H2,2-4H3/b8-6+.
What are the key properties of 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane?
2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane has a molecular weight of 250.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropane is sourced from PubChem (CID 44580522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).