(2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine

C14H27NO3S — CID 80683428

IUPAC(2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine
SMILESCC1(C(N)C2CCCC(S(C)(=O)=O)C2)CCCCO1
InChIInChI=1S/C14H27NO3S/c1-14(8-3-4-9-18-14)13(15)11-6-5-7-12(10-11)19(2,16)17/h11-13H,3-10,15H2,1-2H3
InChIKeySFZYPGJFGBYQOO-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.88
Rot. Bonds3

About (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine

(2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine (PubChem CID 80683428) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine.

Molecular Properties

Compound Name(2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine
PubChem CID80683428
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name(2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine
SMILESCC1(C(N)C2CCCC(S(C)(=O)=O)C2)CCCCO1
InChIInChI=1S/C14H27NO3S/c1-14(8-3-4-9-18-14)13(15)11-6-5-7-12(10-11)19(2,16)17/h11-13H,3-10,15H2,1-2H3
InChIKeySFZYPGJFGBYQOO-UHFFFAOYSA-N
XLogP1.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine?
The IUPAC name of (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine (CID 80683428) is (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine.
What is the SMILES notation for (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine?
The canonical SMILES for (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine is CC1(C(N)C2CCCC(S(C)(=O)=O)C2)CCCCO1.
What is the InChIKey of (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine?
The InChIKey is SFZYPGJFGBYQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-14(8-3-4-9-18-14)13(15)11-6-5-7-12(10-11)19(2,16)17/h11-13H,3-10,15H2,1-2H3.
What are the key properties of (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine?
(2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine has a molecular weight of 289.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-2-yl)-(3-methylsulfonylcyclohexyl)methanamine is sourced from PubChem (CID 80683428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).