4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate

C14H26NO2S- — CID 174319910

IUPAC4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate
SMILESCC1=CCC(NCCC(C)S(=O)[O-])CC(C)(C)C1
InChIInChI=1S/C14H27NO2S/c1-11-5-6-13(10-14(3,4)9-11)15-8-7-12(2)18(16)17/h5,12-13,15H,6-10H2,1-4H3,(H,16,17)/p-1
InChIKeyKJFDMWMHDBLPKM-UHFFFAOYSA-M
MW272.43 g/mol
LogP2.76
Rot. Bonds5

About 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate

4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate (PubChem CID 174319910) has the molecular formula C14H26NO2S- and a molecular weight of 272.43 g/mol. Its IUPAC name is 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate.

Molecular Properties

Compound Name4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate
PubChem CID174319910
Molecular FormulaC14H26NO2S-
Molecular Weight272.43 g/mol
Exact Mass272.17
IUPAC Name4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate
SMILESCC1=CCC(NCCC(C)S(=O)[O-])CC(C)(C)C1
InChIInChI=1S/C14H27NO2S/c1-11-5-6-13(10-14(3,4)9-11)15-8-7-12(2)18(16)17/h5,12-13,15H,6-10H2,1-4H3,(H,16,17)/p-1
InChIKeyKJFDMWMHDBLPKM-UHFFFAOYSA-M
XLogP2.76
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate?
The IUPAC name of 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate (CID 174319910) is 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate.
What is the SMILES notation for 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate?
The canonical SMILES for 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate is CC1=CCC(NCCC(C)S(=O)[O-])CC(C)(C)C1.
What is the InChIKey of 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate?
The InChIKey is KJFDMWMHDBLPKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27NO2S/c1-11-5-6-13(10-14(3,4)9-11)15-8-7-12(2)18(16)17/h5,12-13,15H,6-10H2,1-4H3,(H,16,17)/p-1.
What are the key properties of 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate?
4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate has a molecular weight of 272.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6,6-trimethylcyclohept-3-en-1-yl)amino]butane-2-sulfinate is sourced from PubChem (CID 174319910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).