2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene

C9H18S2 — CID 58918149

IUPAC2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene
SMILESC=C(CC)CSCCCSC
InChIInChI=1S/C9H18S2/c1-4-9(2)8-11-7-5-6-10-3/h2,4-8H2,1,3H3
InChIKeyBCFFQXIYLZRLBY-UHFFFAOYSA-N
MW190.38 g/mol
LogP3.44
Rot. Bonds7

About 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene

2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene (PubChem CID 58918149) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene
PubChem CID58918149
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene
SMILESC=C(CC)CSCCCSC
InChIInChI=1S/C9H18S2/c1-4-9(2)8-11-7-5-6-10-3/h2,4-8H2,1,3H3
InChIKeyBCFFQXIYLZRLBY-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene?
The IUPAC name of 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene (CID 58918149) is 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene.
What is the SMILES notation for 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene?
The canonical SMILES for 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene is C=C(CC)CSCCCSC.
What is the InChIKey of 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene?
The InChIKey is BCFFQXIYLZRLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S2/c1-4-9(2)8-11-7-5-6-10-3/h2,4-8H2,1,3H3.
What are the key properties of 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene?
2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene has a molecular weight of 190.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylsulfanylmethyl)but-1-ene is sourced from PubChem (CID 58918149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).