1-(3-iodobutyl)-4-methylsulfanylbenzene

C11H15IS — CID 172781029

IUPAC1-(3-iodobutyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(CCC(C)I)cc1
InChIInChI=1S/C11H15IS/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyOGIJAYVDOAHFNA-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.16
Rot. Bonds4

About 1-(3-iodobutyl)-4-methylsulfanylbenzene

1-(3-iodobutyl)-4-methylsulfanylbenzene (PubChem CID 172781029) has the molecular formula C11H15IS and a molecular weight of 306.21 g/mol. Its IUPAC name is 1-(3-iodobutyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(3-iodobutyl)-4-methylsulfanylbenzene
PubChem CID172781029
Molecular FormulaC11H15IS
Molecular Weight306.21 g/mol
Exact Mass305.99
IUPAC Name1-(3-iodobutyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(CCC(C)I)cc1
InChIInChI=1S/C11H15IS/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyOGIJAYVDOAHFNA-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-(3-iodobutyl)benzene
CID 162353142
2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116924975
1-[4-(4-methylsulfanylphenyl)butan-2-yl]piperazine
CID 116931963
1-(3-bromopropyl)-4-methylsulfanylbenzene
CID 53433990
1-ethyl-4-methylsulfanylbenzene
CID 142218139
2-(3-iodobutyl)naphthalene
CID 162353144
4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
2-[4-(4-methylsulfanylphenyl)phenyl]ethanol
CID 2760093
(4-methylsulfanylphenyl)-(4-propylphenyl)methanol
CID 79217067
(4-methylsulfanylphenyl)methanethiol
CID 14625012
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930
N-methyl-1-(4-methylsulfanylphenyl)-3-phenylpropan-1-amine
CID 115794332

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodobutyl)-4-methylsulfanylbenzene?
The IUPAC name of 1-(3-iodobutyl)-4-methylsulfanylbenzene (CID 172781029) is 1-(3-iodobutyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(3-iodobutyl)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(3-iodobutyl)-4-methylsulfanylbenzene is CSc1ccc(CCC(C)I)cc1.
What is the InChIKey of 1-(3-iodobutyl)-4-methylsulfanylbenzene?
The InChIKey is OGIJAYVDOAHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IS/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-(3-iodobutyl)-4-methylsulfanylbenzene?
1-(3-iodobutyl)-4-methylsulfanylbenzene has a molecular weight of 306.21 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodobutyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 172781029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).