(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane

C27H37NS — CID 145094303

IUPAC(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane
SMILESCC.CC.CSc1c(C2=CC=CC2)ccc(C)c1C/C=C(\CN)c1ccccc1
InChIInChI=1S/C23H25NS.2C2H6/c1-17-12-14-22(19-10-6-7-11-19)23(25-2)21(17)15-13-20(16-24)18-8-4-3-5-9-18;2*1-2/h3-10,12-14H,11,15-16,24H2,1-2H3;2*1-2H3/b20-13+;;
InChIKeyDVCSPSRPHVHRPI-KMLWPLPUSA-N
MW407.67 g/mol
LogP7.70
Rot. Bonds6

About (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane

(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane (PubChem CID 145094303) has the molecular formula C27H37NS and a molecular weight of 407.67 g/mol. Its IUPAC name is (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane.

Molecular Properties

Compound Name(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane
PubChem CID145094303
Molecular FormulaC27H37NS
Molecular Weight407.67 g/mol
Exact Mass407.26
IUPAC Name(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane
SMILESCC.CC.CSc1c(C2=CC=CC2)ccc(C)c1C/C=C(\CN)c1ccccc1
InChIInChI=1S/C23H25NS.2C2H6/c1-17-12-14-22(19-10-6-7-11-19)23(25-2)21(17)15-13-20(16-24)18-8-4-3-5-9-18;2*1-2/h3-10,12-14H,11,15-16,24H2,1-2H3;2*1-2H3/b20-13+;;
InChIKeyDVCSPSRPHVHRPI-KMLWPLPUSA-N
XLogP7.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane with MolForge

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Launch Full Analysis

Related Compounds

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CID 144960325
1-cyclopenta-1,3-dien-1-yl-2-(2-methylbutan-2-yl)benzene;ethane;propane;1,2,3-trimethylbenzene
CID 143326915
5-benzhydrylidene-1-cyclopenta-1,3-dien-1-yl-3,4-diethyl-2,7-dimethylfluorene
CID 87448605

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane?
The IUPAC name of (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane (CID 145094303) is (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane.
What is the SMILES notation for (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane?
The canonical SMILES for (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane is CC.CC.CSc1c(C2=CC=CC2)ccc(C)c1C/C=C(\CN)c1ccccc1.
What is the InChIKey of (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane?
The InChIKey is DVCSPSRPHVHRPI-KMLWPLPUSA-N. The full InChI is InChI=1S/C23H25NS.2C2H6/c1-17-12-14-22(19-10-6-7-11-19)23(25-2)21(17)15-13-20(16-24)18-8-4-3-5-9-18;2*1-2/h3-10,12-14H,11,15-16,24H2,1-2H3;2*1-2H3/b20-13+;;.
What are the key properties of (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane?
(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane has a molecular weight of 407.67 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane is sourced from PubChem (CID 145094303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).