1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene

C13H18S — CID 164914958

IUPAC1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene
SMILESC=C(C)C(C)SC(C)c1ccccc1
InChIInChI=1S/C13H18S/c1-10(2)11(3)14-12(4)13-8-6-5-7-9-13/h5-9,11-12H,1H2,2-4H3
InChIKeyLZWRPADZBMSUDH-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.45
Rot. Bonds4

About 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene

1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene (PubChem CID 164914958) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene
PubChem CID164914958
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene
SMILESC=C(C)C(C)SC(C)c1ccccc1
InChIInChI=1S/C13H18S/c1-10(2)11(3)14-12(4)13-8-6-5-7-9-13/h5-9,11-12H,1H2,2-4H3
InChIKeyLZWRPADZBMSUDH-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Related Compounds

1-(1-phenylethylsulfanyl)-2-prop-1-en-2-ylbenzene
CID 102380386
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253
(3R)-3-phenylbut-1-en-2-ol
CID 89028601
1-(1-phenylethyltetrasulfanyl)ethylbenzene
CID 71330817
(3R,4R)-2,3-dimethyl-4-phenylpent-1-en-3-ol
CID 10261932
S-(1-phenylethyl) 2-oxopropanethioate
CID 88562962
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
cumene;hydrogen peroxide
CID 21225480
CID 169432063
CID 169432063
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
ethane;N-(1-phenylethyl)prop-1-en-2-amine
CID 142973313
3-methyl-2-phenylbut-3-en-1-amine
CID 67451506

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene?
The IUPAC name of 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene (CID 164914958) is 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene.
What is the SMILES notation for 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene?
The canonical SMILES for 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene is C=C(C)C(C)SC(C)c1ccccc1.
What is the InChIKey of 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene?
The InChIKey is LZWRPADZBMSUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-10(2)11(3)14-12(4)13-8-6-5-7-9-13/h5-9,11-12H,1H2,2-4H3.
What are the key properties of 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene?
1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene has a molecular weight of 206.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-en-2-ylsulfanyl)ethylbenzene is sourced from PubChem (CID 164914958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).