(R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide

C11H18ClN3OS2 — CID 163961713

IUPAC(R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCSc1ncc([C@H](C)N[S@](=O)C(C)(C)C)c(Cl)n1
InChIInChI=1S/C11H18ClN3OS2/c1-7(15-18(16)11(2,3)4)8-6-13-10(17-5)14-9(8)12/h6-7,15H,1-5H3/t7-,18+/m0/s1
InChIKeySIASPQMDYWLQAH-ULCDLSAGSA-N
MW307.87 g/mol
LogP2.96
Rot. Bonds4

About (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 163961713) has the molecular formula C11H18ClN3OS2 and a molecular weight of 307.87 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID163961713
Molecular FormulaC11H18ClN3OS2
Molecular Weight307.87 g/mol
Exact Mass307.06
IUPAC Name(R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCSc1ncc([C@H](C)N[S@](=O)C(C)(C)C)c(Cl)n1
InChIInChI=1S/C11H18ClN3OS2/c1-7(15-18(16)11(2,3)4)8-6-13-10(17-5)14-9(8)12/h6-7,15H,1-5H3/t7-,18+/m0/s1
InChIKeySIASPQMDYWLQAH-ULCDLSAGSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 163961713) is (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide is CSc1ncc([C@H](C)N[S@](=O)C(C)(C)C)c(Cl)n1.
What is the InChIKey of (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SIASPQMDYWLQAH-ULCDLSAGSA-N. The full InChI is InChI=1S/C11H18ClN3OS2/c1-7(15-18(16)11(2,3)4)8-6-13-10(17-5)14-9(8)12/h6-7,15H,1-5H3/t7-,18+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 307.87 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163961713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).