N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine

C7H18ClNO2S — CID 177014156

IUPACN-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine
SMILESCC(NS(O)(O)CCl)C(C)(C)C
InChIInChI=1S/C7H18ClNO2S/c1-6(7(2,3)4)9-12(10,11)5-8/h6,9-11H,5H2,1-4H3
InChIKeyLWWBEYRVRGIVKL-UHFFFAOYSA-N
MW215.75 g/mol
LogP2.87
Rot. Bonds3

About N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine

N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine (PubChem CID 177014156) has the molecular formula C7H18ClNO2S and a molecular weight of 215.75 g/mol. Its IUPAC name is N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine
PubChem CID177014156
Molecular FormulaC7H18ClNO2S
Molecular Weight215.75 g/mol
Exact Mass215.07
IUPAC NameN-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine
SMILESCC(NS(O)(O)CCl)C(C)(C)C
InChIInChI=1S/C7H18ClNO2S/c1-6(7(2,3)4)9-12(10,11)5-8/h6,9-11H,5H2,1-4H3
InChIKeyLWWBEYRVRGIVKL-UHFFFAOYSA-N
XLogP2.87
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine (CID 177014156) is N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine is CC(NS(O)(O)CCl)C(C)(C)C.
What is the InChIKey of N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine?
The InChIKey is LWWBEYRVRGIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18ClNO2S/c1-6(7(2,3)4)9-12(10,11)5-8/h6,9-11H,5H2,1-4H3.
What are the key properties of N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine?
N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine has a molecular weight of 215.75 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloromethyl(dihydroxy)-λ4-sulfanyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 177014156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).