N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate

C18H20NO2S2- — CID 165091848

IUPACN-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate
SMILESCc1cccc(CCC(=S)Cc2cccc(N=S(C)(=O)[O-])c2)c1
InChIInChI=1S/C18H21NO2S2/c1-14-5-3-6-15(11-14)9-10-18(22)13-16-7-4-8-17(12-16)19-23(2,20)21/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,20,21)/p-1
InChIKeyWVOPQVTVGIHUGU-UHFFFAOYSA-M
MW346.50 g/mol
LogP4.40
Rot. Bonds6

About N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate

N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate (PubChem CID 165091848) has the molecular formula C18H20NO2S2- and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate.

Molecular Properties

Compound NameN-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate
PubChem CID165091848
Molecular FormulaC18H20NO2S2-
Molecular Weight346.50 g/mol
Exact Mass346.09
IUPAC NameN-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate
SMILESCc1cccc(CCC(=S)Cc2cccc(N=S(C)(=O)[O-])c2)c1
InChIInChI=1S/C18H21NO2S2/c1-14-5-3-6-15(11-14)9-10-18(22)13-16-7-4-8-17(12-16)19-23(2,20)21/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,20,21)/p-1
InChIKeyWVOPQVTVGIHUGU-UHFFFAOYSA-M
XLogP4.40
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 82185755
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CID 87590537
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
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azanium 2-(3-methylphenyl)acetate
CID 141323779
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CID 22920080
2-(3-methylphenyl)ethanolate
CID 142208639
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 159911665
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate?
The IUPAC name of N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate (CID 165091848) is N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate.
What is the SMILES notation for N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate?
The canonical SMILES for N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate is Cc1cccc(CCC(=S)Cc2cccc(N=S(C)(=O)[O-])c2)c1.
What is the InChIKey of N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate?
The InChIKey is WVOPQVTVGIHUGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO2S2/c1-14-5-3-6-15(11-14)9-10-18(22)13-16-7-4-8-17(12-16)19-23(2,20)21/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,20,21)/p-1.
What are the key properties of N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate?
N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate has a molecular weight of 346.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylphenyl)-2-sulfanylidenebutyl]phenyl]methanesulfonimidate is sourced from PubChem (CID 165091848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).