2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal

C27H37NO3S — CID 142241568

IUPAC2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal
SMILESC=S(=C)(CC(C=O)(CCCC)CCCC)c1ccc(C)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H37NO3S/c1-6-8-15-27(20-29,16-9-7-2)21-32(4,5)26-14-13-22(3)17-24(26)18-23-11-10-12-25(19-23)28(30)31/h10-14,17,19-20H,4-9,15-16,18,21H2,1-3H3
InChIKeyWQXNTJOJNHNMKG-UHFFFAOYSA-N
MW455.66 g/mol
LogP7.09
Rot. Bonds13

About 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal

2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal (PubChem CID 142241568) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal
PubChem CID142241568
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Name2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal
SMILESC=S(=C)(CC(C=O)(CCCC)CCCC)c1ccc(C)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H37NO3S/c1-6-8-15-27(20-29,16-9-7-2)21-32(4,5)26-14-13-22(3)17-24(26)18-23-11-10-12-25(19-23)28(30)31/h10-14,17,19-20H,4-9,15-16,18,21H2,1-3H3
InChIKeyWQXNTJOJNHNMKG-UHFFFAOYSA-N
XLogP7.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 143885274
CID 143885274
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal?
The IUPAC name of 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal (CID 142241568) is 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal?
The canonical SMILES for 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal is C=S(=C)(CC(C=O)(CCCC)CCCC)c1ccc(C)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal?
The InChIKey is WQXNTJOJNHNMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-6-8-15-27(20-29,16-9-7-2)21-32(4,5)26-14-13-22(3)17-24(26)18-23-11-10-12-25(19-23)28(30)31/h10-14,17,19-20H,4-9,15-16,18,21H2,1-3H3.
What are the key properties of 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal?
2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal has a molecular weight of 455.66 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal is sourced from PubChem (CID 142241568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).