(S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide

C14H27N3OS — CID 130469768

IUPAC(S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide
SMILESCC(C)CCn1cnc([C@H](C)N[S@@](=O)C(C)(C)C)c1
InChIInChI=1S/C14H27N3OS/c1-11(2)7-8-17-9-13(15-10-17)12(3)16-19(18)14(4,5)6/h9-12,16H,7-8H2,1-6H3/t12-,19-/m0/s1
InChIKeyCKKNLMSCUYPYGC-BUXKBTBVSA-N
MW285.46 g/mol
LogP3.04
Rot. Bonds6

About (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide

(S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide (PubChem CID 130469768) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide
PubChem CID130469768
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name(S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide
SMILESCC(C)CCn1cnc([C@H](C)N[S@@](=O)C(C)(C)C)c1
InChIInChI=1S/C14H27N3OS/c1-11(2)7-8-17-9-13(15-10-17)12(3)16-19(18)14(4,5)6/h9-12,16H,7-8H2,1-6H3/t12-,19-/m0/s1
InChIKeyCKKNLMSCUYPYGC-BUXKBTBVSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide (CID 130469768) is (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide is CC(C)CCn1cnc([C@H](C)N[S@@](=O)C(C)(C)C)c1.
What is the InChIKey of (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide?
The InChIKey is CKKNLMSCUYPYGC-BUXKBTBVSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-11(2)7-8-17-9-13(15-10-17)12(3)16-19(18)14(4,5)6/h9-12,16H,7-8H2,1-6H3/t12-,19-/m0/s1.
What are the key properties of (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide?
(S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide has a molecular weight of 285.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 130469768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).