2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol

C34H45NOS2 — CID 157424007

IUPAC2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol
SMILESCCc1ccc2c(c1)Sc1cc(NCCC(C)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc1C2
InChIInChI=1S/C34H45NOS2/c1-9-23-10-11-24-17-25-12-13-26(18-31(25)38-30(24)16-23)35-15-14-22(2)21-37-27-19-28(33(3,4)5)32(36)29(20-27)34(6,7)8/h10-13,16,18-20,22,35-36H,9,14-15,17,21H2,1-8H3
InChIKeyBXRDPTLIIOTJLP-UHFFFAOYSA-N
MW547.87 g/mol
LogP9.84
Rot. Bonds8

About 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol

2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol (PubChem CID 157424007) has the molecular formula C34H45NOS2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol
PubChem CID157424007
Molecular FormulaC34H45NOS2
Molecular Weight547.87 g/mol
Exact Mass547.29
IUPAC Name2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol
SMILESCCc1ccc2c(c1)Sc1cc(NCCC(C)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc1C2
InChIInChI=1S/C34H45NOS2/c1-9-23-10-11-24-17-25-12-13-26(18-31(25)38-30(24)16-23)35-15-14-22(2)21-37-27-19-28(33(3,4)5)32(36)29(20-27)34(6,7)8/h10-13,16,18-20,22,35-36H,9,14-15,17,21H2,1-8H3
InChIKeyBXRDPTLIIOTJLP-UHFFFAOYSA-N
XLogP9.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol
CID 163700260
2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
CID 118567558
2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111
4-[[4-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]anilino]methylsulfanyl]-2,6-ditert-butylphenol;2,6-ditert-butyl-4-[(9,10-dihydroacridin-2-ylamino)methylsulfanyl]phenol;2,6-ditert-butyl-4-(12,14-dihydroquinolino[3,2-b]phenothiazin-5-ylmethylsulfanyl)phenol;2,6-ditert-butyl-4-[[(7-ethyl-10H-phenothiazin-3-yl)amino]methylsulfanyl]phenol
CID 157193604
2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol
CID 134526598
N-[5-(3,5-ditert-butyl-4-methylphenyl)sulfanylhexa-1,5-dien-2-yl]-7-ethyl-10H-phenothiazin-3-amine
CID 134526662
2,6-ditert-butyl-4-(5-ethyl-2-hydroxyphenyl)phenol
CID 54333604
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 5017036
4-chloro-N-(3-methylpentyl)aniline
CID 173121721

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol?
The IUPAC name of 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol (CID 157424007) is 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol is CCc1ccc2c(c1)Sc1cc(NCCC(C)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc1C2.
What is the InChIKey of 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol?
The InChIKey is BXRDPTLIIOTJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NOS2/c1-9-23-10-11-24-17-25-12-13-26(18-31(25)38-30(24)16-23)35-15-14-22(2)21-37-27-19-28(33(3,4)5)32(36)29(20-27)34(6,7)8/h10-13,16,18-20,22,35-36H,9,14-15,17,21H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol?
2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol has a molecular weight of 547.87 g/mol, XLogP of 9.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[4-[(6-ethyl-9H-thioxanthen-3-yl)amino]-2-methylbutyl]sulfanylphenol is sourced from PubChem (CID 157424007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).