(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol

C16H30N2O3S — CID 176685895

IUPAC(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol
SMILESC=C/C(N)=C\C(=C(\C)C(C)C)[N+](=O)[O-].CC(C)(O)C(C)(C)S
InChIInChI=1S/C10H16N2O2.C6H14OS/c1-5-9(11)6-10(12(13)14)8(4)7(2)3;1-5(2,7)6(3,4)8/h5-7H,1,11H2,2-4H3;7-8H,1-4H3/b9-6+,10-8+;
InChIKeySRNNXUBMMPTMOJ-SOLPIYCBSA-N
MW330.49 g/mol
LogP3.69
Rot. Bonds5

About (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol

(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol (PubChem CID 176685895) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol.

Molecular Properties

Compound Name(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol
PubChem CID176685895
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol
SMILESC=C/C(N)=C\C(=C(\C)C(C)C)[N+](=O)[O-].CC(C)(O)C(C)(C)S
InChIInChI=1S/C10H16N2O2.C6H14OS/c1-5-9(11)6-10(12(13)14)8(4)7(2)3;1-5(2,7)6(3,4)8/h5-7H,1,11H2,2-4H3;7-8H,1-4H3/b9-6+,10-8+;
InChIKeySRNNXUBMMPTMOJ-SOLPIYCBSA-N
XLogP3.69
TPSA89.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene
CID 155691987
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
CID 142091501
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
2-nitrobuta-1,3-diene
CID 12591973
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
4-methyl-2-nitropenta-1,3-diene
CID 143291767
acetamide;prop-2-enamide
CID 158566181
sodium;prop-2-enamide;acetate
CID 87656488
azanium;prop-2-enamide;acetate
CID 172806462
(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
CID 129109676

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol?
The IUPAC name of (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol (CID 176685895) is (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol.
What is the SMILES notation for (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol?
The canonical SMILES for (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol is C=C/C(N)=C\C(=C(\C)C(C)C)[N+](=O)[O-].CC(C)(O)C(C)(C)S.
What is the InChIKey of (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol?
The InChIKey is SRNNXUBMMPTMOJ-SOLPIYCBSA-N. The full InChI is InChI=1S/C10H16N2O2.C6H14OS/c1-5-9(11)6-10(12(13)14)8(4)7(2)3;1-5(2,7)6(3,4)8/h5-7H,1,11H2,2-4H3;7-8H,1-4H3/b9-6+,10-8+;.
What are the key properties of (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol?
(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol has a molecular weight of 330.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol is sourced from PubChem (CID 176685895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).