2,5-dimethylhex-3-enyl sulfamate

C8H17NO3S — CID 123910726

IUPAC2,5-dimethylhex-3-enyl sulfamate
SMILESCC(C)C=CC(C)COS(N)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7(2)4-5-8(3)6-12-13(9,10)11/h4-5,7-8H,6H2,1-3H3,(H2,9,10,11)
InChIKeyYXCIMUYUNKGZMK-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.05
Rot. Bonds5

About 2,5-dimethylhex-3-enyl sulfamate

2,5-dimethylhex-3-enyl sulfamate (PubChem CID 123910726) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2,5-dimethylhex-3-enyl sulfamate.

Molecular Properties

Compound Name2,5-dimethylhex-3-enyl sulfamate
PubChem CID123910726
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2,5-dimethylhex-3-enyl sulfamate
SMILESCC(C)C=CC(C)COS(N)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7(2)4-5-8(3)6-12-13(9,10)11/h4-5,7-8H,6H2,1-3H3,(H2,9,10,11)
InChIKeyYXCIMUYUNKGZMK-UHFFFAOYSA-N
XLogP1.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-enyl sulfamate?
The IUPAC name of 2,5-dimethylhex-3-enyl sulfamate (CID 123910726) is 2,5-dimethylhex-3-enyl sulfamate.
What is the SMILES notation for 2,5-dimethylhex-3-enyl sulfamate?
The canonical SMILES for 2,5-dimethylhex-3-enyl sulfamate is CC(C)C=CC(C)COS(N)(=O)=O.
What is the InChIKey of 2,5-dimethylhex-3-enyl sulfamate?
The InChIKey is YXCIMUYUNKGZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7(2)4-5-8(3)6-12-13(9,10)11/h4-5,7-8H,6H2,1-3H3,(H2,9,10,11).
What are the key properties of 2,5-dimethylhex-3-enyl sulfamate?
2,5-dimethylhex-3-enyl sulfamate has a molecular weight of 207.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-enyl sulfamate is sourced from PubChem (CID 123910726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).