N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine

C25H31Cl2NOS — CID 142824453

IUPACN-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine
SMILESCCC(C)/C(COCc1ccccc1)=N/C(=C(\C)Sc1cc(Cl)cc(Cl)c1)C(C)C
InChIInChI=1S/C25H31Cl2NOS/c1-6-18(4)24(16-29-15-20-10-8-7-9-11-20)28-25(17(2)3)19(5)30-23-13-21(26)12-22(27)14-23/h7-14,17-18H,6,15-16H2,1-5H3/b25-19+,28-24+
InChIKeyKHVUXQHVTWFRQR-YDJZMOBPSA-N
MW464.50 g/mol
LogP8.68
Rot. Bonds10

About N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine

N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine (PubChem CID 142824453) has the molecular formula C25H31Cl2NOS and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine.

Molecular Properties

Compound NameN-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine
PubChem CID142824453
Molecular FormulaC25H31Cl2NOS
Molecular Weight464.50 g/mol
Exact Mass463.15
IUPAC NameN-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine
SMILESCCC(C)/C(COCc1ccccc1)=N/C(=C(\C)Sc1cc(Cl)cc(Cl)c1)C(C)C
InChIInChI=1S/C25H31Cl2NOS/c1-6-18(4)24(16-29-15-20-10-8-7-9-11-20)28-25(17(2)3)19(5)30-23-13-21(26)12-22(27)14-23/h7-14,17-18H,6,15-16H2,1-5H3/b25-19+,28-24+
InChIKeyKHVUXQHVTWFRQR-YDJZMOBPSA-N
XLogP8.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane
CID 142824277
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid
CID 54473902
N-[(2S)-butan-2-yl]-2-phenylmethoxyacetamide
CID 95358537
N-[1-(4-chlorophenyl)propyl]-2-phenylmethoxyacetamide
CID 55497591
(Z)-2-methyl-N-phenylmethoxypentan-3-imine
CID 155206279
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
CID 142959615
(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
CID 143297153
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine?
The IUPAC name of N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine (CID 142824453) is N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine.
What is the SMILES notation for N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine?
The canonical SMILES for N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine is CCC(C)/C(COCc1ccccc1)=N/C(=C(\C)Sc1cc(Cl)cc(Cl)c1)C(C)C.
What is the InChIKey of N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine?
The InChIKey is KHVUXQHVTWFRQR-YDJZMOBPSA-N. The full InChI is InChI=1S/C25H31Cl2NOS/c1-6-18(4)24(16-29-15-20-10-8-7-9-11-20)28-25(17(2)3)19(5)30-23-13-21(26)12-22(27)14-23/h7-14,17-18H,6,15-16H2,1-5H3/b25-19+,28-24+.
What are the key properties of N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine?
N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine has a molecular weight of 464.50 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine is sourced from PubChem (CID 142824453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).