(2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

C13H27NOS — CID 99718120

IUPAC(2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSC[C@@](C)(O)CN[C@H](C)C1CCCCC1
InChIInChI=1S/C13H27NOS/c1-11(12-7-5-4-6-8-12)14-9-13(2,15)10-16-3/h11-12,14-15H,4-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyHTSWSSYOEDTCFV-YPMHNXCESA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds6

About (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

(2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 99718120) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID99718120
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name(2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSC[C@@](C)(O)CN[C@H](C)C1CCCCC1
InChIInChI=1S/C13H27NOS/c1-11(12-7-5-4-6-8-12)14-9-13(2,15)10-16-3/h11-12,14-15H,4-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyHTSWSSYOEDTCFV-YPMHNXCESA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 99718120) is (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSC[C@@](C)(O)CN[C@H](C)C1CCCCC1.
What is the InChIKey of (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is HTSWSSYOEDTCFV-YPMHNXCESA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(12-7-5-4-6-8-12)14-9-13(2,15)10-16-3/h11-12,14-15H,4-10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
(2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R)-1-cyclohexylethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 99718120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).