1-ethylsulfanyl-3-octoxypropan-2-ol

C13H28O2S — CID 21423986

IUPAC1-ethylsulfanyl-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)CSCC
InChIInChI=1S/C13H28O2S/c1-3-5-6-7-8-9-10-15-11-13(14)12-16-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKPABKLDKKDBRSL-UHFFFAOYSA-N
MW248.43 g/mol
LogP3.48
Rot. Bonds12

About 1-ethylsulfanyl-3-octoxypropan-2-ol

1-ethylsulfanyl-3-octoxypropan-2-ol (PubChem CID 21423986) has the molecular formula C13H28O2S and a molecular weight of 248.43 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-octoxypropan-2-ol.

Molecular Properties

Compound Name1-ethylsulfanyl-3-octoxypropan-2-ol
PubChem CID21423986
Molecular FormulaC13H28O2S
Molecular Weight248.43 g/mol
Exact Mass248.18
IUPAC Name1-ethylsulfanyl-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)CSCC
InChIInChI=1S/C13H28O2S/c1-3-5-6-7-8-9-10-15-11-13(14)12-16-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKPABKLDKKDBRSL-UHFFFAOYSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 53.48
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

S-(23-Hydroxy-12,15,18,21-tetraoxatricosan-1-yl) ethanethioate
CID 16218281
Triethylene glycol, thio, S-octyl
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22-Keto-21-thia-3,6,9-trioxatricosan-1-OL
CID 3522272
1-(4-Fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
CID 18940168
1-[2-[2-(2-Hydroxyhexadecoxy)ethylsulfanyl]ethoxy]hexadecan-2-ol
CID 88473359
1-(4-Fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 158817505
1-Butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 159062370
1-Dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 161401130
[(2S,6S)-6-heptylsulfanyloxan-2-yl]methanol
CID 178409512
2-(3-Hexadecoxy-2-methoxypropyl)sulfanylethanol
CID 23240767
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium
CID 23240769
Diethylene glycol, thio, S-octyl
CID 523996

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-octoxypropan-2-ol?
The IUPAC name of 1-ethylsulfanyl-3-octoxypropan-2-ol (CID 21423986) is 1-ethylsulfanyl-3-octoxypropan-2-ol.
What is the SMILES notation for 1-ethylsulfanyl-3-octoxypropan-2-ol?
The canonical SMILES for 1-ethylsulfanyl-3-octoxypropan-2-ol is CCCCCCCCOCC(O)CSCC.
What is the InChIKey of 1-ethylsulfanyl-3-octoxypropan-2-ol?
The InChIKey is KPABKLDKKDBRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S/c1-3-5-6-7-8-9-10-15-11-13(14)12-16-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-octoxypropan-2-ol?
1-ethylsulfanyl-3-octoxypropan-2-ol has a molecular weight of 248.43 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-octoxypropan-2-ol is sourced from PubChem (CID 21423986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).