(S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen

C16H31NOS2 — CID 144619527

IUPAC(S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen
SMILESCc1ccc(C(C)(C)[S@](=O)NS(C)(C)C(C)(C)C)cc1.[H][H]
InChIInChI=1S/C16H29NOS2.H2/c1-13-9-11-14(12-10-13)16(5,6)19(18)17-20(7,8)15(2,3)4;/h9-12,17H,1-8H3;1H/t19-;/m0./s1
InChIKeyQKVBQCBHWGHVID-FYZYNONXSA-N
MW317.56 g/mol
LogP4.51
Rot. Bonds4

About (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen

(S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen (PubChem CID 144619527) has the molecular formula C16H31NOS2 and a molecular weight of 317.56 g/mol. Its IUPAC name is (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen.

Molecular Properties

Compound Name(S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen
PubChem CID144619527
Molecular FormulaC16H31NOS2
Molecular Weight317.56 g/mol
Exact Mass317.18
IUPAC Name(S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen
SMILESCc1ccc(C(C)(C)[S@](=O)NS(C)(C)C(C)(C)C)cc1.[H][H]
InChIInChI=1S/C16H29NOS2.H2/c1-13-9-11-14(12-10-13)16(5,6)19(18)17-20(7,8)15(2,3)4;/h9-12,17H,1-8H3;1H/t19-;/m0./s1
InChIKeyQKVBQCBHWGHVID-FYZYNONXSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen?
The IUPAC name of (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen (CID 144619527) is (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen.
What is the SMILES notation for (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen?
The canonical SMILES for (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen is Cc1ccc(C(C)(C)[S@](=O)NS(C)(C)C(C)(C)C)cc1.[H][H].
What is the InChIKey of (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen?
The InChIKey is QKVBQCBHWGHVID-FYZYNONXSA-N. The full InChI is InChI=1S/C16H29NOS2.H2/c1-13-9-11-14(12-10-13)16(5,6)19(18)17-20(7,8)15(2,3)4;/h9-12,17H,1-8H3;1H/t19-;/m0./s1.
What are the key properties of (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen?
(S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen has a molecular weight of 317.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-(4-methylphenyl)propane-2-sulfinamide;molecular hydrogen is sourced from PubChem (CID 144619527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).