2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol

C12H25NO2S — CID 106160712

IUPAC2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol
SMILESCSC(CO)C(C)NC1CCCCCC1O
InChIInChI=1S/C12H25NO2S/c1-9(12(8-14)16-2)13-10-6-4-3-5-7-11(10)15/h9-15H,3-8H2,1-2H3
InChIKeyDKIYNLNATIHSBI-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.38
Rot. Bonds5

About 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol (PubChem CID 106160712) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol
PubChem CID106160712
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol
SMILESCSC(CO)C(C)NC1CCCCCC1O
InChIInChI=1S/C12H25NO2S/c1-9(12(8-14)16-2)13-10-6-4-3-5-7-11(10)15/h9-15H,3-8H2,1-2H3
InChIKeyDKIYNLNATIHSBI-UHFFFAOYSA-N
XLogP1.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol?
The IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol (CID 106160712) is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol.
What is the SMILES notation for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol?
The canonical SMILES for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol is CSC(CO)C(C)NC1CCCCCC1O.
What is the InChIKey of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol?
The InChIKey is DKIYNLNATIHSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-9(12(8-14)16-2)13-10-6-4-3-5-7-11(10)15/h9-15H,3-8H2,1-2H3.
What are the key properties of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol?
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol has a molecular weight of 247.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol is sourced from PubChem (CID 106160712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).