(3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate

C8H13NO3S — CID 139841546

IUPAC(3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate
SMILESC=CC=C(C)C(C)=NOS(C)(=O)=O
InChIInChI=1S/C8H13NO3S/c1-5-6-7(2)8(3)9-12-13(4,10)11/h5-6H,1H2,2-4H3
InChIKeyYFHWZQZEJXYDBD-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.47
Rot. Bonds4

About (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate

(3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate (PubChem CID 139841546) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate.

Molecular Properties

Compound Name(3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate
PubChem CID139841546
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name(3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate
SMILESC=CC=C(C)C(C)=NOS(C)(=O)=O
InChIInChI=1S/C8H13NO3S/c1-5-6-7(2)8(3)9-12-13(4,10)11/h5-6H,1H2,2-4H3
InChIKeyYFHWZQZEJXYDBD-UHFFFAOYSA-N
XLogP1.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate?
The IUPAC name of (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate (CID 139841546) is (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate.
What is the SMILES notation for (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate?
The canonical SMILES for (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate is C=CC=C(C)C(C)=NOS(C)(=O)=O.
What is the InChIKey of (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate?
The InChIKey is YFHWZQZEJXYDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-5-6-7(2)8(3)9-12-13(4,10)11/h5-6H,1H2,2-4H3.
What are the key properties of (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate?
(3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate has a molecular weight of 203.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylhexa-3,5-dien-2-ylideneamino) methanesulfonate is sourced from PubChem (CID 139841546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).