N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide

C14H27NOS — CID 101415067

IUPACN-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide
SMILESCCCC#C[C@@](C)(NS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H27NOS/c1-8-9-10-11-14(7,12(2)3)15-17(16)13(4,5)6/h12,15H,8-9H2,1-7H3/t14-,17?/m1/s1
InChIKeyMEPWVFLDUMLDKZ-XPCCGILXSA-N
MW257.44 g/mol
LogP3.26
Rot. Bonds4

About N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 101415067) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID101415067
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC NameN-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide
SMILESCCCC#C[C@@](C)(NS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H27NOS/c1-8-9-10-11-14(7,12(2)3)15-17(16)13(4,5)6/h12,15H,8-9H2,1-7H3/t14-,17?/m1/s1
InChIKeyMEPWVFLDUMLDKZ-XPCCGILXSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylheptan-3-yl)-2-methylpropane-2-sulfinamide
CID 134975752
(S)-2-methyl-N-[(2S)-pentan-2-yl]propane-2-sulfinamide
CID 135057244
N-[(2R)-hexan-2-yl]-2-methylpropane-2-sulfinamide
CID 101035801
carbon dioxide;2-methyl-N-(3-methylpentan-3-yl)propane-2-sulfinamide
CID 157064590
(R)-N-[(2R)-butan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056564
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193295
(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid
CID 53487571
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193296
2-chloro-2-methylhept-3-yne
CID 14323015
2-methylhept-3-yn-2-ol
CID 566135
(S)-N-[(2R)-2-diethylphosphoryl-4-methylpentan-2-yl]-2-methylpropane-2-sulfinamide
CID 135006567
2-methyl-N-[(3S)-2-methylpentan-3-yl]propane-2-sulfinamide
CID 101468580

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide (CID 101415067) is N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide is CCCC#C[C@@](C)(NS(=O)C(C)(C)C)C(C)C.
What is the InChIKey of N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MEPWVFLDUMLDKZ-XPCCGILXSA-N. The full InChI is InChI=1S/C14H27NOS/c1-8-9-10-11-14(7,12(2)3)15-17(16)13(4,5)6/h12,15H,8-9H2,1-7H3/t14-,17?/m1/s1.
What are the key properties of N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 257.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 101415067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).