N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide

C9H19IN2O2S — CID 10831413

IUPACN'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/S(=O)(=O)CCC(C)(C)CI
InChIInChI=1S/C9H19IN2O2S/c1-9(2,7-10)5-6-15(13,14)11-8-12(3)4/h8H,5-7H2,1-4H3/b11-8+
InChIKeyCETPHCSJWJXZCR-DHZHZOJOSA-N
MW346.23 g/mol
LogP1.76
Rot. Bonds6

About N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide

N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 10831413) has the molecular formula C9H19IN2O2S and a molecular weight of 346.23 g/mol. Its IUPAC name is N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide
PubChem CID10831413
Molecular FormulaC9H19IN2O2S
Molecular Weight346.23 g/mol
Exact Mass346.02
IUPAC NameN'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/S(=O)(=O)CCC(C)(C)CI
InChIInChI=1S/C9H19IN2O2S/c1-9(2,7-10)5-6-15(13,14)11-8-12(3)4/h8H,5-7H2,1-4H3/b11-8+
InChIKeyCETPHCSJWJXZCR-DHZHZOJOSA-N
XLogP1.76
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(6-iodo-4,4-dimethylhexyl)sulfonyl-N,N-dimethylmethanimidamide
CID 18954714
N'-(6-hydroxy-4,4-dimethylhexyl)sulfonyl-N,N-dimethylmethanimidamide
CID 139619639
N,N-dimethyl-N'-methylsulfonylmethanimidamide;methane
CID 159547919
N,N-dimethyl-N'-(trifluoromethylsulfonyl)methanimidamide
CID 12066207
N'-butylsulfonyl-N,N-diethylmethanimidamide
CID 177399204
N,N-dimethylformamide;3-methylbutane-1,3-diamine;hydrochloride
CID 174891274
N,N-dimethyl-N'-(2,4,6-trimethylphenyl)sulfonylmethanimidamide
CID 165176417
N'-(5-tert-butyl-2-methoxyphenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 13210300
N'-(2-amino-3-methylphenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 173497553
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123
3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
CID 25054883
3,3-dimethylpentane-1-sulfonyl fluoride
CID 165452848

Frequently Asked Questions

What is the IUPAC name of N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide (CID 10831413) is N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide is CN(C)/C=N/S(=O)(=O)CCC(C)(C)CI.
What is the InChIKey of N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is CETPHCSJWJXZCR-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H19IN2O2S/c1-9(2,7-10)5-6-15(13,14)11-8-12(3)4/h8H,5-7H2,1-4H3/b11-8+.
What are the key properties of N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide?
N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 346.23 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-iodo-3,3-dimethylbutyl)sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 10831413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).