(1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine

C9H20N2O2S — CID 141112657

IUPAC(1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N)CC[C@@H]1N
InChIInChI=1S/C9H20N2O2S/c1-2-14(12,13)6-7-5-8(10)3-4-9(7)11/h7-9H,2-6,10-11H2,1H3/t7-,8+,9-/m0/s1
InChIKeyBPBORWNUWYSMBW-YIZRAAEISA-N
MW220.34 g/mol
LogP-0.12
Rot. Bonds3

About (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine

(1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine (PubChem CID 141112657) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name(1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine
PubChem CID141112657
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name(1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N)CC[C@@H]1N
InChIInChI=1S/C9H20N2O2S/c1-2-14(12,13)6-7-5-8(10)3-4-9(7)11/h7-9H,2-6,10-11H2,1H3/t7-,8+,9-/m0/s1
InChIKeyBPBORWNUWYSMBW-YIZRAAEISA-N
XLogP-0.12
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine?
The IUPAC name of (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine (CID 141112657) is (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine?
The canonical SMILES for (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine is CCS(=O)(=O)C[C@@H]1C[C@H](N)CC[C@@H]1N.
What is the InChIKey of (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine?
The InChIKey is BPBORWNUWYSMBW-YIZRAAEISA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-2-14(12,13)6-7-5-8(10)3-4-9(7)11/h7-9H,2-6,10-11H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine?
(1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine has a molecular weight of 220.34 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(ethylsulfonylmethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 141112657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).