2-(3-methylbut-2-enylsulfanyl)benzaldehyde

C12H14OS — CID 12795410

IUPAC2-(3-methylbut-2-enylsulfanyl)benzaldehyde
SMILESCC(C)=CCSc1ccccc1C=O
InChIInChI=1S/C12H14OS/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-7,9H,8H2,1-2H3
InChIKeyKIALSRQEAPZLNS-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.56
Rot. Bonds4

About 2-(3-methylbut-2-enylsulfanyl)benzaldehyde

2-(3-methylbut-2-enylsulfanyl)benzaldehyde (PubChem CID 12795410) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(3-methylbut-2-enylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-methylbut-2-enylsulfanyl)benzaldehyde
PubChem CID12795410
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-(3-methylbut-2-enylsulfanyl)benzaldehyde
SMILESCC(C)=CCSc1ccccc1C=O
InChIInChI=1S/C12H14OS/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-7,9H,8H2,1-2H3
InChIKeyKIALSRQEAPZLNS-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methylbut-2-enylsulfanyl)benzaldehyde?
The IUPAC name of 2-(3-methylbut-2-enylsulfanyl)benzaldehyde (CID 12795410) is 2-(3-methylbut-2-enylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
The canonical SMILES for 2-(3-methylbut-2-enylsulfanyl)benzaldehyde is CC(C)=CCSc1ccccc1C=O.
What is the InChIKey of 2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
The InChIKey is KIALSRQEAPZLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
2-(3-methylbut-2-enylsulfanyl)benzaldehyde has a molecular weight of 206.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enylsulfanyl)benzaldehyde is sourced from PubChem (CID 12795410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).