(S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide

C19H38N2O2S2 — CID 134957422

IUPAC(S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@H](N[S@@](=O)C(C)(C)C)C(C)(C)[C@@H](CC=C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C19H38N2O2S2/c1-11-13-15(20-24(22)17(3,4)5)19(9,10)16(14-12-2)21-25(23)18(6,7)8/h11-12,15-16,20-21H,1-2,13-14H2,3-10H3/t15-,16-,24+,25+/m1/s1
InChIKeyIQLCMZMVGBYVBM-AWFYJNRASA-N
MW390.66 g/mol
LogP4.01
Rot. Bonds10

About (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 134957422) has the molecular formula C19H38N2O2S2 and a molecular weight of 390.66 g/mol. Its IUPAC name is (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID134957422
Molecular FormulaC19H38N2O2S2
Molecular Weight390.66 g/mol
Exact Mass390.24
IUPAC Name(S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@H](N[S@@](=O)C(C)(C)C)C(C)(C)[C@@H](CC=C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C19H38N2O2S2/c1-11-13-15(20-24(22)17(3,4)5)19(9,10)16(14-12-2)21-25(23)18(6,7)8/h11-12,15-16,20-21H,1-2,13-14H2,3-10H3/t15-,16-,24+,25+/m1/s1
InChIKeyIQLCMZMVGBYVBM-AWFYJNRASA-N
XLogP4.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(5R,6R)-6-ethenyl-6-ethyldodecan-5-yl]-2-methylpropane-2-sulfinamide
CID 135000839
N-[(5R,6R)-6-ethenyl-6-ethyldodecan-5-yl]-2-methylpropane-2-sulfinamide
CID 101456988
N-[(4R,6R)-6-(tert-butylsulfinylamino)-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 132541113

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide (CID 134957422) is (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide is C=CC[C@@H](N[S@@](=O)C(C)(C)C)C(C)(C)[C@@H](CC=C)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is IQLCMZMVGBYVBM-AWFYJNRASA-N. The full InChI is InChI=1S/C19H38N2O2S2/c1-11-13-15(20-24(22)17(3,4)5)19(9,10)16(14-12-2)21-25(23)18(6,7)8/h11-12,15-16,20-21H,1-2,13-14H2,3-10H3/t15-,16-,24+,25+/m1/s1.
What are the key properties of (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 390.66 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4R,6R)-6-[[(S)-tert-butylsulfinyl]amino]-5,5-dimethylnona-1,8-dien-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134957422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).