1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene

C12H16OS — CID 10488603

IUPAC1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene
SMILESCOc1ccc(SCC=C(C)C)cc1
InChIInChI=1S/C12H16OS/c1-10(2)8-9-14-12-6-4-11(13-3)5-7-12/h4-8H,9H2,1-3H3
InChIKeyJOUJJIIEIJOUMO-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.75
Rot. Bonds4

About 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene

1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene (PubChem CID 10488603) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene
PubChem CID10488603
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene
SMILESCOc1ccc(SCC=C(C)C)cc1
InChIInChI=1S/C12H16OS/c1-10(2)8-9-14-12-6-4-11(13-3)5-7-12/h4-8H,9H2,1-3H3
InChIKeyJOUJJIIEIJOUMO-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
CID 77076595
1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene
CID 77051169
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
2-(4-methoxyphenyl)sulfanyl-1,1-diphenylethanol
CID 2767182
1-methoxy-4-phenylsulfanyloxysulfanylbenzene
CID 57195769
(Z)-2-fluoro-4-(3-methoxyphenyl)sulfanylbut-2-en-1-amine;hydrochloride
CID 66983268
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
N-[2-(4-methoxyphenyl)sulfanyl-1-phenylethyl]acetamide
CID 15686336
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
N-[2-(4-methoxyphenoxy)ethyl]-3-methylbut-2-en-1-amine
CID 103604210

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene?
The IUPAC name of 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene (CID 10488603) is 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene.
What is the SMILES notation for 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene?
The canonical SMILES for 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene is COc1ccc(SCC=C(C)C)cc1.
What is the InChIKey of 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene?
The InChIKey is JOUJJIIEIJOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10(2)8-9-14-12-6-4-11(13-3)5-7-12/h4-8H,9H2,1-3H3.
What are the key properties of 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene?
1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene has a molecular weight of 208.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene is sourced from PubChem (CID 10488603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).