(1-ethylsulfanyl-3-methylbut-3-enyl)benzene

C13H18S — CID 142058363

IUPAC(1-ethylsulfanyl-3-methylbut-3-enyl)benzene
SMILESC=C(C)CC(SCC)c1ccccc1
InChIInChI=1S/C13H18S/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h5-9,13H,2,4,10H2,1,3H3
InChIKeyPDTOWPFPIUYPBC-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.45
Rot. Bonds5

About (1-ethylsulfanyl-3-methylbut-3-enyl)benzene

(1-ethylsulfanyl-3-methylbut-3-enyl)benzene (PubChem CID 142058363) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is (1-ethylsulfanyl-3-methylbut-3-enyl)benzene.

Molecular Properties

Compound Name(1-ethylsulfanyl-3-methylbut-3-enyl)benzene
PubChem CID142058363
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name(1-ethylsulfanyl-3-methylbut-3-enyl)benzene
SMILESC=C(C)CC(SCC)c1ccccc1
InChIInChI=1S/C13H18S/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h5-9,13H,2,4,10H2,1,3H3
InChIKeyPDTOWPFPIUYPBC-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-3-methylbut-3-enyl)benzene?
The IUPAC name of (1-ethylsulfanyl-3-methylbut-3-enyl)benzene (CID 142058363) is (1-ethylsulfanyl-3-methylbut-3-enyl)benzene.
What is the SMILES notation for (1-ethylsulfanyl-3-methylbut-3-enyl)benzene?
The canonical SMILES for (1-ethylsulfanyl-3-methylbut-3-enyl)benzene is C=C(C)CC(SCC)c1ccccc1.
What is the InChIKey of (1-ethylsulfanyl-3-methylbut-3-enyl)benzene?
The InChIKey is PDTOWPFPIUYPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-4-14-13(10-11(2)3)12-8-6-5-7-9-12/h5-9,13H,2,4,10H2,1,3H3.
What are the key properties of (1-ethylsulfanyl-3-methylbut-3-enyl)benzene?
(1-ethylsulfanyl-3-methylbut-3-enyl)benzene has a molecular weight of 206.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-3-methylbut-3-enyl)benzene is sourced from PubChem (CID 142058363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).