1-butoxy-3-pentylsulfanylpropan-2-ol

C12H26O2S — CID 107266532

IUPAC1-butoxy-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)COCCCC
InChIInChI=1S/C12H26O2S/c1-3-5-7-9-15-11-12(13)10-14-8-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyKTKZRSDQTSFDBZ-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.09
Rot. Bonds11

About 1-butoxy-3-pentylsulfanylpropan-2-ol

1-butoxy-3-pentylsulfanylpropan-2-ol (PubChem CID 107266532) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-butoxy-3-pentylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-pentylsulfanylpropan-2-ol
PubChem CID107266532
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-butoxy-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)COCCCC
InChIInChI=1S/C12H26O2S/c1-3-5-7-9-15-11-12(13)10-14-8-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyKTKZRSDQTSFDBZ-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.09
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-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
1-butylsulfanyl-3-methoxypropan-2-ol
CID 13430383
1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 103912157
1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol
CID 107264112
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(2R)-1-butoxybutan-2-ol
CID 27255938
(3-butoxy-2-hydroxypropyl) thiocyanate
CID 15457589

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-pentylsulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-pentylsulfanylpropan-2-ol (CID 107266532) is 1-butoxy-3-pentylsulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-pentylsulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-pentylsulfanylpropan-2-ol is CCCCCSCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-pentylsulfanylpropan-2-ol?
The InChIKey is KTKZRSDQTSFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-3-5-7-9-15-11-12(13)10-14-8-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-butoxy-3-pentylsulfanylpropan-2-ol?
1-butoxy-3-pentylsulfanylpropan-2-ol has a molecular weight of 234.40 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-pentylsulfanylpropan-2-ol is sourced from PubChem (CID 107266532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).