1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol

C11H24O2S — CID 103912157

IUPAC1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
SMILESCCCCCSCC(O)COC(C)C
InChIInChI=1S/C11H24O2S/c1-4-5-6-7-14-9-11(12)8-13-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyCHEFPGLFZIVAMO-UHFFFAOYSA-N
MW220.38 g/mol
LogP2.70
Rot. Bonds9

About 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol

1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol (PubChem CID 103912157) has the molecular formula C11H24O2S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
PubChem CID103912157
Molecular FormulaC11H24O2S
Molecular Weight220.38 g/mol
Exact Mass220.15
IUPAC Name1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
SMILESCCCCCSCC(O)COC(C)C
InChIInChI=1S/C11H24O2S/c1-4-5-6-7-14-9-11(12)8-13-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyCHEFPGLFZIVAMO-UHFFFAOYSA-N
XLogP2.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
1-butylsulfanyl-3-methoxypropan-2-ol
CID 13430383
[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158206
[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158205
1-propylsulfanyloctan-2-ol
CID 65130128
1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol
CID 107748428
1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
CID 11123044

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol (CID 103912157) is 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol is CCCCCSCC(O)COC(C)C.
What is the InChIKey of 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol?
The InChIKey is CHEFPGLFZIVAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2S/c1-4-5-6-7-14-9-11(12)8-13-10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol?
1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol has a molecular weight of 220.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 103912157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).