2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol

C12H25NO2S — CID 115972497

IUPAC2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNC(C)CCCO
InChIInChI=1S/C12H25NO2S/c1-3-16-11-6-7-12(11,15)9-13-10(2)5-4-8-14/h10-11,13-15H,3-9H2,1-2H3
InChIKeyCDEBRWGERDCGIH-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.38
Rot. Bonds8

About 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol

2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol (PubChem CID 115972497) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol
PubChem CID115972497
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNC(C)CCCO
InChIInChI=1S/C12H25NO2S/c1-3-16-11-6-7-12(11,15)9-13-10(2)5-4-8-14/h10-11,13-15H,3-9H2,1-2H3
InChIKeyCDEBRWGERDCGIH-UHFFFAOYSA-N
XLogP1.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol?
The IUPAC name of 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol (CID 115972497) is 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol?
The canonical SMILES for 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol is CCSC1CCC1(O)CNC(C)CCCO.
What is the InChIKey of 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol?
The InChIKey is CDEBRWGERDCGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-16-11-6-7-12(11,15)9-13-10(2)5-4-8-14/h10-11,13-15H,3-9H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol?
2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol has a molecular weight of 247.40 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[(5-hydroxypentan-2-ylamino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 115972497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).