1-chloro-3-octylsulfinylpropan-2-ol

C11H23ClO2S — CID 42648091

IUPAC1-chloro-3-octylsulfinylpropan-2-ol
SMILESCCCCCCCCS(=O)CC(O)CCl
InChIInChI=1S/C11H23ClO2S/c1-2-3-4-5-6-7-8-15(14)10-11(13)9-12/h11,13H,2-10H2,1H3
InChIKeyDOGDGSIXWAWHNZ-UHFFFAOYSA-N
MW254.82 g/mol
LogP2.70
Rot. Bonds10

About 1-chloro-3-octylsulfinylpropan-2-ol

1-chloro-3-octylsulfinylpropan-2-ol (PubChem CID 42648091) has the molecular formula C11H23ClO2S and a molecular weight of 254.82 g/mol. Its IUPAC name is 1-chloro-3-octylsulfinylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-octylsulfinylpropan-2-ol
PubChem CID42648091
Molecular FormulaC11H23ClO2S
Molecular Weight254.82 g/mol
Exact Mass254.11
IUPAC Name1-chloro-3-octylsulfinylpropan-2-ol
SMILESCCCCCCCCS(=O)CC(O)CCl
InChIInChI=1S/C11H23ClO2S/c1-2-3-4-5-6-7-8-15(14)10-11(13)9-12/h11,13H,2-10H2,1H3
InChIKeyDOGDGSIXWAWHNZ-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecylsulfinylpropane-1,2-diol
CID 154087122
(2R)-1-[(S)-dodecylsulfinyl]propan-2-ol
CID 98534105
1-heptadecylsulfinylheptadecane
CID 54059826
1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
tetradecylsulfinylmethanol
CID 88782233
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
methyl 3-heptylsulfinyl-2-methylpropanoate
CID 66112900
2-amino-3-pentylsulfinylpropanoic acid
CID 103846087
1-[(Z)-octadec-9-enyl]sulfinyltetradecan-4-ol
CID 139944928
3-octylsulfinylprop-1-en-1-ol
CID 173239432

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-octylsulfinylpropan-2-ol?
The IUPAC name of 1-chloro-3-octylsulfinylpropan-2-ol (CID 42648091) is 1-chloro-3-octylsulfinylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-octylsulfinylpropan-2-ol?
The canonical SMILES for 1-chloro-3-octylsulfinylpropan-2-ol is CCCCCCCCS(=O)CC(O)CCl.
What is the InChIKey of 1-chloro-3-octylsulfinylpropan-2-ol?
The InChIKey is DOGDGSIXWAWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO2S/c1-2-3-4-5-6-7-8-15(14)10-11(13)9-12/h11,13H,2-10H2,1H3.
What are the key properties of 1-chloro-3-octylsulfinylpropan-2-ol?
1-chloro-3-octylsulfinylpropan-2-ol has a molecular weight of 254.82 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-octylsulfinylpropan-2-ol is sourced from PubChem (CID 42648091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).