3-methyl-1-prop-2-enylsulfanylbutane

C8H16S — CID 534495

IUPAC3-methyl-1-prop-2-enylsulfanylbutane
SMILESC=CCSCCC(C)C
InChIInChI=1S/C8H16S/c1-4-6-9-7-5-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyHRXAJCHKZNYTMX-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.95
Rot. Bonds5

About 3-methyl-1-prop-2-enylsulfanylbutane

3-methyl-1-prop-2-enylsulfanylbutane (PubChem CID 534495) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 3-methyl-1-prop-2-enylsulfanylbutane.

Molecular Properties

Compound Name3-methyl-1-prop-2-enylsulfanylbutane
PubChem CID534495
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name3-methyl-1-prop-2-enylsulfanylbutane
SMILESC=CCSCCC(C)C
InChIInChI=1S/C8H16S/c1-4-6-9-7-5-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyHRXAJCHKZNYTMX-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-1-prop-2-enylsulfanylbutane?
The IUPAC name of 3-methyl-1-prop-2-enylsulfanylbutane (CID 534495) is 3-methyl-1-prop-2-enylsulfanylbutane.
What is the SMILES notation for 3-methyl-1-prop-2-enylsulfanylbutane?
The canonical SMILES for 3-methyl-1-prop-2-enylsulfanylbutane is C=CCSCCC(C)C.
What is the InChIKey of 3-methyl-1-prop-2-enylsulfanylbutane?
The InChIKey is HRXAJCHKZNYTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-4-6-9-7-5-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 3-methyl-1-prop-2-enylsulfanylbutane?
3-methyl-1-prop-2-enylsulfanylbutane has a molecular weight of 144.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-enylsulfanylbutane is sourced from PubChem (CID 534495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).