N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide

C12H27NO2S — CID 53487463

IUPACN-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](O)C[C@H](NS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C12H27NO2S/c1-7-10(14)8-11(9(2)3)13-16(15)12(4,5)6/h9-11,13-14H,7-8H2,1-6H3/t10-,11+,16?/m1/s1
InChIKeyXUZXKHKAPISZPA-GPNPANDRSA-N
MW249.42 g/mol
LogP2.22
Rot. Bonds6

About N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 53487463) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID53487463
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](O)C[C@H](NS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C12H27NO2S/c1-7-10(14)8-11(9(2)3)13-16(15)12(4,5)6/h9-11,13-14H,7-8H2,1-6H3/t10-,11+,16?/m1/s1
InChIKeyXUZXKHKAPISZPA-GPNPANDRSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide (CID 53487463) is N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide is CC[C@@H](O)C[C@H](NS(=O)C(C)(C)C)C(C)C.
What is the InChIKey of N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is XUZXKHKAPISZPA-GPNPANDRSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-7-10(14)8-11(9(2)3)13-16(15)12(4,5)6/h9-11,13-14H,7-8H2,1-6H3/t10-,11+,16?/m1/s1.
What are the key properties of N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 249.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-hydroxy-2-methylheptan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 53487463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).