(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide

C12H22N2O3S2 — CID 146287452

IUPAC(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC1(C#N)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O3S2/c1-11(2,3)18(15)14-12(9-13)7-5-10(6-8-12)19(4,16)17/h10,14H,5-8H2,1-4H3/t10?,12?,18-/m0/s1
InChIKeyRMYKDAPFADQOAG-DIFDTVSCSA-N
MW306.45 g/mol
LogP1.29
Rot. Bonds3

About (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide

(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide (PubChem CID 146287452) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide
PubChem CID146287452
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC1(C#N)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O3S2/c1-11(2,3)18(15)14-12(9-13)7-5-10(6-8-12)19(4,16)17/h10,14H,5-8H2,1-4H3/t10?,12?,18-/m0/s1
InChIKeyRMYKDAPFADQOAG-DIFDTVSCSA-N
XLogP1.29
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide (CID 146287452) is (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC1(C#N)CCC(S(C)(=O)=O)CC1.
What is the InChIKey of (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide?
The InChIKey is RMYKDAPFADQOAG-DIFDTVSCSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-11(2,3)18(15)14-12(9-13)7-5-10(6-8-12)19(4,16)17/h10,14H,5-8H2,1-4H3/t10?,12?,18-/m0/s1.
What are the key properties of (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide?
(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide has a molecular weight of 306.45 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146287452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).