(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol

C8H17NO4S — CID 155797851

IUPAC(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol
SMILESCS(=O)(=O)[C@H]1CC[C@](O)(CN)[C@@H](O)C1
InChIInChI=1S/C8H17NO4S/c1-14(12,13)6-2-3-8(11,5-9)7(10)4-6/h6-7,10-11H,2-5,9H2,1H3/t6-,7-,8-/m0/s1
InChIKeyDLSVCCXNAFOXIY-FXQIFTODSA-N
MW223.29 g/mol
LogP-1.37
Rot. Bonds2

About (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol

(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol (PubChem CID 155797851) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol
PubChem CID155797851
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol
SMILESCS(=O)(=O)[C@H]1CC[C@](O)(CN)[C@@H](O)C1
InChIInChI=1S/C8H17NO4S/c1-14(12,13)6-2-3-8(11,5-9)7(10)4-6/h6-7,10-11H,2-5,9H2,1H3/t6-,7-,8-/m0/s1
InChIKeyDLSVCCXNAFOXIY-FXQIFTODSA-N
XLogP-1.37
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride
CID 162512065
2-(aminomethyl)-5-methylsulfonylcyclohexan-1-ol
CID 153296040
[(1S,3R)-1-(aminomethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997499
cis-(1S,3S)-1-(aminomethyl)-3-methylsulfonylcyclopentan-1-amine
CID 99997527
trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
1-(2-aminoethyl)-2-methylsulfonylcyclopentan-1-ol
CID 79125934
1-(aminomethyl)-2-methylsulfonylcyclopentan-1-amine
CID 65045771
(3-methylsulfonylcyclobutyl)methanamine
CID 115012872
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 158001531
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 118435755

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol?
The IUPAC name of (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol (CID 155797851) is (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol is CS(=O)(=O)[C@H]1CC[C@](O)(CN)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol?
The InChIKey is DLSVCCXNAFOXIY-FXQIFTODSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-14(12,13)6-2-3-8(11,5-9)7(10)4-6/h6-7,10-11H,2-5,9H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol?
(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol has a molecular weight of 223.29 g/mol, XLogP of -1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol is sourced from PubChem (CID 155797851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).