(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide

C14H28N2O2S2 — CID 134967893

IUPAC(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H]1CC=CC[C@@H]1N[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H28N2O2S2/c1-13(2,3)19(17)15-11-9-7-8-10-12(11)16-20(18)14(4,5)6/h7-8,11-12,15-16H,9-10H2,1-6H3/t11-,12-,19-,20-/m0/s1
InChIKeyBULBFSLVWMUNDQ-HIGYNYDNSA-N
MW320.52 g/mol
LogP2.18
Rot. Bonds4

About (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 134967893) has the molecular formula C14H28N2O2S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID134967893
Molecular FormulaC14H28N2O2S2
Molecular Weight320.52 g/mol
Exact Mass320.16
IUPAC Name(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H]1CC=CC[C@@H]1N[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H28N2O2S2/c1-13(2,3)19(17)15-11-9-7-8-10-12(11)16-20(18)14(4,5)6/h7-8,11-12,15-16H,9-10H2,1-6H3/t11-,12-,19-,20-/m0/s1
InChIKeyBULBFSLVWMUNDQ-HIGYNYDNSA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

(R)-N-[(4R,5R)-5-[[(R)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 11588303
(R)-N-[(Z,2R)-hept-5-en-2-yl]-2-methylpropane-2-sulfinamide
CID 134945406
(R)-N-[(E,2S)-hept-5-en-2-yl]-2-methylpropane-2-sulfinamide
CID 134945442
(R)-N-[(Z,2S)-hept-5-en-2-yl]-2-methylpropane-2-sulfinamide
CID 134945451
(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 134957466
(R)-2-methyl-N-[(E,4S)-non-5-en-4-yl]propane-2-sulfinamide
CID 134964096
(R)-N-[(1S,6R)-6-fluorocyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide
CID 56641842
N-[(1S,6R)-6-fluorocyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide
CID 101965865
N-cyclohex-3-en-1-ylpropane-2-sulfonamide
CID 64464620
N-cyclohex-3-en-1-ylpropane-1-sulfonamide
CID 64465594
N-[(Z,2S)-hept-5-en-2-yl]-2-methylpropane-2-sulfinamide
CID 101572993
2-methyl-N-[(4R,7Z)-2-methyldeca-1,7-dien-4-yl]propane-2-sulfinamide
CID 102321902

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide (CID 134967893) is (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H]1CC=CC[C@@H]1N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is BULBFSLVWMUNDQ-HIGYNYDNSA-N. The full InChI is InChI=1S/C14H28N2O2S2/c1-13(2,3)19(17)15-11-9-7-8-10-12(11)16-20(18)14(4,5)6/h7-8,11-12,15-16H,9-10H2,1-6H3/t11-,12-,19-,20-/m0/s1.
What are the key properties of (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 320.52 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134967893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).