butylsulfinylmethylbenzene

C11H16OS — CID 3110884

IUPACbutylsulfinylmethylbenzene
SMILESCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C11H16OS/c1-2-3-9-13(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyYAHHDUKYDHLWIB-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.74
Rot. Bonds5

About butylsulfinylmethylbenzene

butylsulfinylmethylbenzene (PubChem CID 3110884) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is butylsulfinylmethylbenzene.

Molecular Properties

Compound Namebutylsulfinylmethylbenzene
PubChem CID3110884
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Namebutylsulfinylmethylbenzene
SMILESCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C11H16OS/c1-2-3-9-13(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyYAHHDUKYDHLWIB-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butylsulfinylmethylbenzene?
The IUPAC name of butylsulfinylmethylbenzene (CID 3110884) is butylsulfinylmethylbenzene.
What is the SMILES notation for butylsulfinylmethylbenzene?
The canonical SMILES for butylsulfinylmethylbenzene is CCCCS(=O)Cc1ccccc1.
What is the InChIKey of butylsulfinylmethylbenzene?
The InChIKey is YAHHDUKYDHLWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-3-9-13(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of butylsulfinylmethylbenzene?
butylsulfinylmethylbenzene has a molecular weight of 196.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfinylmethylbenzene is sourced from PubChem (CID 3110884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).