1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene

C12H17ClOS — CID 10752858

IUPAC1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene
SMILESCCC(C)S(=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClOS/c1-3-10(2)15(14)9-12-6-4-11(8-13)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyIAIIWLRDYUYEEY-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.47
Rot. Bonds5

About 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene

1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene (PubChem CID 10752858) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene.

Molecular Properties

Compound Name1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene
PubChem CID10752858
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene
SMILESCCC(C)S(=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClOS/c1-3-10(2)15(14)9-12-6-4-11(8-13)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyIAIIWLRDYUYEEY-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene?
The IUPAC name of 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene (CID 10752858) is 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene.
What is the SMILES notation for 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene?
The canonical SMILES for 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene is CCC(C)S(=O)Cc1ccc(CCl)cc1.
What is the InChIKey of 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene?
The InChIKey is IAIIWLRDYUYEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-3-10(2)15(14)9-12-6-4-11(8-13)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene?
1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene has a molecular weight of 244.79 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene is sourced from PubChem (CID 10752858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).