3-pentylsulfinylpropan-1-ol

C8H18O2S — CID 12518269

IUPAC3-pentylsulfinylpropan-1-ol
SMILESCCCCCS(=O)CCCO
InChIInChI=1S/C8H18O2S/c1-2-3-4-7-11(10)8-5-6-9/h9H,2-8H2,1H3
InChIKeyDGRLABCFQNTBLB-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.31
Rot. Bonds7

About 3-pentylsulfinylpropan-1-ol

3-pentylsulfinylpropan-1-ol (PubChem CID 12518269) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3-pentylsulfinylpropan-1-ol.

Molecular Properties

Compound Name3-pentylsulfinylpropan-1-ol
PubChem CID12518269
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name3-pentylsulfinylpropan-1-ol
SMILESCCCCCS(=O)CCCO
InChIInChI=1S/C8H18O2S/c1-2-3-4-7-11(10)8-5-6-9/h9H,2-8H2,1H3
InChIKeyDGRLABCFQNTBLB-UHFFFAOYSA-N
XLogP1.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54059826
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CID 88782233
1-ethylsulfinylhexane
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1-ethylsulfinyloctane
CID 54141160
1-(2-fluoroethylsulfinyl)pentane
CID 56992126
3-dodecylsulfinylprop-1-en-2-ol
CID 88815139
butan-1-ol;sulfurous acid
CID 88820964
1-propylsulfinylbutane
CID 564183
3-[(S)-octylsulfinyl]propanamide
CID 98083877
N-methyl-2-pentylsulfinylethanamine
CID 107758823
3-dodecylsulfinylpropane-1,2-diol
CID 154087122
2-[(S)-dodecylsulfinyl]-N,N-dimethylethanamine
CID 166889153

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfinylpropan-1-ol?
The IUPAC name of 3-pentylsulfinylpropan-1-ol (CID 12518269) is 3-pentylsulfinylpropan-1-ol.
What is the SMILES notation for 3-pentylsulfinylpropan-1-ol?
The canonical SMILES for 3-pentylsulfinylpropan-1-ol is CCCCCS(=O)CCCO.
What is the InChIKey of 3-pentylsulfinylpropan-1-ol?
The InChIKey is DGRLABCFQNTBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-2-3-4-7-11(10)8-5-6-9/h9H,2-8H2,1H3.
What are the key properties of 3-pentylsulfinylpropan-1-ol?
3-pentylsulfinylpropan-1-ol has a molecular weight of 178.30 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfinylpropan-1-ol is sourced from PubChem (CID 12518269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).