ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide

C11H23NO2S — CID 145337557

IUPACethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide
SMILESCC.CC/C(C)=C\C(NS(C)=O)=C(/C)O
InChIInChI=1S/C9H17NO2S.C2H6/c1-5-7(2)6-9(8(3)11)10-13(4)12;1-2/h6,10-11H,5H2,1-4H3;1-2H3/b7-6-,9-8-;
InChIKeyQHXOVOYRDDPGGK-QVKWFISBSA-N
MW233.38 g/mol
LogP3.04
Rot. Bonds4

About ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide

ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide (PubChem CID 145337557) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide.

Molecular Properties

Compound Nameethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide
PubChem CID145337557
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Nameethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide
SMILESCC.CC/C(C)=C\C(NS(C)=O)=C(/C)O
InChIInChI=1S/C9H17NO2S.C2H6/c1-5-7(2)6-9(8(3)11)10-13(4)12;1-2/h6,10-11H,5H2,1-4H3;1-2H3/b7-6-,9-8-;
InChIKeyQHXOVOYRDDPGGK-QVKWFISBSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
The IUPAC name of ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide (CID 145337557) is ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide.
What is the SMILES notation for ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
The canonical SMILES for ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide is CC.CC/C(C)=C\C(NS(C)=O)=C(/C)O.
What is the InChIKey of ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
The InChIKey is QHXOVOYRDDPGGK-QVKWFISBSA-N. The full InChI is InChI=1S/C9H17NO2S.C2H6/c1-5-7(2)6-9(8(3)11)10-13(4)12;1-2/h6,10-11H,5H2,1-4H3;1-2H3/b7-6-,9-8-;.
What are the key properties of ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide has a molecular weight of 233.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide is sourced from PubChem (CID 145337557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).