[(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid

C13H26N2O3S — CID 166745912

IUPAC[(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid
SMILESC[C@H](NS(=O)C(C)(C)C)[C@@H]1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C13H26N2O3S/c1-9(15-19(18)13(2,3)4)10-6-5-7-11(8-10)14-12(16)17/h9-11,14-15H,5-8H2,1-4H3,(H,16,17)/t9-,10+,11-,19?/m0/s1
InChIKeyWJWJMZFZCWIPRX-IBPOHYMRSA-N
MW290.43 g/mol
LogP2.25
Rot. Bonds4

About [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid

[(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid (PubChem CID 166745912) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid
PubChem CID166745912
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name[(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid
SMILESC[C@H](NS(=O)C(C)(C)C)[C@@H]1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C13H26N2O3S/c1-9(15-19(18)13(2,3)4)10-6-5-7-11(8-10)14-12(16)17/h9-11,14-15H,5-8H2,1-4H3,(H,16,17)/t9-,10+,11-,19?/m0/s1
InChIKeyWJWJMZFZCWIPRX-IBPOHYMRSA-N
XLogP2.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid (CID 166745912) is [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid is C[C@H](NS(=O)C(C)(C)C)[C@@H]1CCC[C@H](NC(=O)O)C1.
What is the InChIKey of [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid?
The InChIKey is WJWJMZFZCWIPRX-IBPOHYMRSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-9(15-19(18)13(2,3)4)10-6-5-7-11(8-10)14-12(16)17/h9-11,14-15H,5-8H2,1-4H3,(H,16,17)/t9-,10+,11-,19?/m0/s1.
What are the key properties of [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid?
[(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid has a molecular weight of 290.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(1S)-1-(tert-butylsulfinylamino)ethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 166745912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).