3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane

C18H39NO2S — CID 91206934

IUPAC3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane
SMILESCCC(CC)(N(S(=O)O)C(CC)(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H39NO2S/c1-11-17(12-2,15(5,6)7)19(22(20)21)18(13-3,14-4)16(8,9)10/h11-14H2,1-10H3,(H,20,21)
InChIKeyPEAMYACLSAPOAR-UHFFFAOYSA-N
MW333.58 g/mol
LogP5.63
Rot. Bonds7

About 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane

3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane (PubChem CID 91206934) has the molecular formula C18H39NO2S and a molecular weight of 333.58 g/mol. Its IUPAC name is 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane.

Molecular Properties

Compound Name3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane
PubChem CID91206934
Molecular FormulaC18H39NO2S
Molecular Weight333.58 g/mol
Exact Mass333.27
IUPAC Name3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane
SMILESCCC(CC)(N(S(=O)O)C(CC)(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H39NO2S/c1-11-17(12-2,15(5,6)7)19(22(20)21)18(13-3,14-4)16(8,9)10/h11-14H2,1-10H3,(H,20,21)
InChIKeyPEAMYACLSAPOAR-UHFFFAOYSA-N
XLogP5.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane?
The IUPAC name of 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane (CID 91206934) is 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane.
What is the SMILES notation for 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane?
The canonical SMILES for 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane is CCC(CC)(N(S(=O)O)C(CC)(CC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane?
The InChIKey is PEAMYACLSAPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO2S/c1-11-17(12-2,15(5,6)7)19(22(20)21)18(13-3,14-4)16(8,9)10/h11-14H2,1-10H3,(H,20,21).
What are the key properties of 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane?
3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane has a molecular weight of 333.58 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane is sourced from PubChem (CID 91206934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).