1-butylsulfinyl-3-chloropropan-2-ol

C7H15ClO2S — CID 13087301

IUPAC1-butylsulfinyl-3-chloropropan-2-ol
SMILESCCCCS(=O)CC(O)CCl
InChIInChI=1S/C7H15ClO2S/c1-2-3-4-11(10)6-7(9)5-8/h7,9H,2-6H2,1H3
InChIKeyDDABUWAYGSJPSY-UHFFFAOYSA-N
MW198.71 g/mol
LogP1.13
Rot. Bonds6

About 1-butylsulfinyl-3-chloropropan-2-ol

1-butylsulfinyl-3-chloropropan-2-ol (PubChem CID 13087301) has the molecular formula C7H15ClO2S and a molecular weight of 198.71 g/mol. Its IUPAC name is 1-butylsulfinyl-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-butylsulfinyl-3-chloropropan-2-ol
PubChem CID13087301
Molecular FormulaC7H15ClO2S
Molecular Weight198.71 g/mol
Exact Mass198.05
IUPAC Name1-butylsulfinyl-3-chloropropan-2-ol
SMILESCCCCS(=O)CC(O)CCl
InChIInChI=1S/C7H15ClO2S/c1-2-3-4-11(10)6-7(9)5-8/h7,9H,2-6H2,1H3
InChIKeyDDABUWAYGSJPSY-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.71
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butylsulfinyl-3-chloropropan-2-ol?
The IUPAC name of 1-butylsulfinyl-3-chloropropan-2-ol (CID 13087301) is 1-butylsulfinyl-3-chloropropan-2-ol.
What is the SMILES notation for 1-butylsulfinyl-3-chloropropan-2-ol?
The canonical SMILES for 1-butylsulfinyl-3-chloropropan-2-ol is CCCCS(=O)CC(O)CCl.
What is the InChIKey of 1-butylsulfinyl-3-chloropropan-2-ol?
The InChIKey is DDABUWAYGSJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2S/c1-2-3-4-11(10)6-7(9)5-8/h7,9H,2-6H2,1H3.
What are the key properties of 1-butylsulfinyl-3-chloropropan-2-ol?
1-butylsulfinyl-3-chloropropan-2-ol has a molecular weight of 198.71 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinyl-3-chloropropan-2-ol is sourced from PubChem (CID 13087301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).