ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol

C71H114S2 — CID 158127753

IUPACethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol
SMILESC.CC.Cc1c(C)c(C(C)(C)S)c(C)c(C)c1-c1c(C)c(C)c(C(C)(C)S)c(C)c1C.Cc1ccc(C(C)(C)C(C)(C)C)cc1.Cc1ccc(C(C)(C)C(C)(C)C)cc1.Cc1ccc(C(C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H38S2.3C14H22.C2H6.CH4/c1-13-17(5)23(25(9,10)27)18(6)14(2)21(13)22-15(3)19(7)24(26(11,12)28)20(8)16(22)4;3*1-11-7-9-12(10-8-11)14(5,6)13(2,3)4;1-2;/h27-28H,1-12H3;3*7-10H,1-6H3;1-2H3;1H4
InChIKeyFSJWZIHDQRKMJP-UHFFFAOYSA-N
MW1031.83 g/mol
LogP22.77
Rot. Bonds6

About ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol

ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol (PubChem CID 158127753) has the molecular formula C71H114S2 and a molecular weight of 1031.83 g/mol. Its IUPAC name is ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol.

Molecular Properties

Compound Nameethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol
PubChem CID158127753
Molecular FormulaC71H114S2
Molecular Weight1031.83 g/mol
Exact Mass1030.84
IUPAC Nameethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol
SMILESC.CC.Cc1c(C)c(C(C)(C)S)c(C)c(C)c1-c1c(C)c(C)c(C(C)(C)S)c(C)c1C.Cc1ccc(C(C)(C)C(C)(C)C)cc1.Cc1ccc(C(C)(C)C(C)(C)C)cc1.Cc1ccc(C(C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H38S2.3C14H22.C2H6.CH4/c1-13-17(5)23(25(9,10)27)18(6)14(2)21(13)22-15(3)19(7)24(26(11,12)28)20(8)16(22)4;3*1-11-7-9-12(10-8-11)14(5,6)13(2,3)4;1-2;/h27-28H,1-12H3;3*7-10H,1-6H3;1-2H3;1H4
InChIKeyFSJWZIHDQRKMJP-UHFFFAOYSA-N
XLogP22.77
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.83
LogP ≤ 522.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol with MolForge

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Related Compounds

1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane
CID 159929613
2-[2,3,4,6-tetramethyl-5-(2-sulfanylpropan-2-yl)phenyl]propane-2-thiol
CID 121337528
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-fluoro-1-(4-methylphenyl)ethanethiol
CID 145074057
1-tert-butyl-4-methylbenzene
CID 163486601
ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 145481867
methane;pentakis(1,4-xylene)
CID 160760083
1-(1,1-difluoro-2,2-dimethylpropyl)-4-methylbenzene
CID 22261761
ethane;1-methyl-4-[1,1,2,2-tetrachloro-2-(4-methylphenyl)ethyl]benzene
CID 90984706
1-(2,3-dimethylbutan-2-yl)-4-methylbenzene;ethane
CID 142109558
butane;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 159232750
ethane;3-ethyl-3-methylpentane;methane;1,4-xylene
CID 158034603

Frequently Asked Questions

What is the IUPAC name of ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol?
The IUPAC name of ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol (CID 158127753) is ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol.
What is the SMILES notation for ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol?
The canonical SMILES for ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol is C.CC.Cc1c(C)c(C(C)(C)S)c(C)c(C)c1-c1c(C)c(C)c(C(C)(C)S)c(C)c1C.Cc1ccc(C(C)(C)C(C)(C)C)cc1.Cc1ccc(C(C)(C)C(C)(C)C)cc1.Cc1ccc(C(C)(C)C(C)(C)C)cc1.
What is the InChIKey of ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol?
The InChIKey is FSJWZIHDQRKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38S2.3C14H22.C2H6.CH4/c1-13-17(5)23(25(9,10)27)18(6)14(2)21(13)22-15(3)19(7)24(26(11,12)28)20(8)16(22)4;3*1-11-7-9-12(10-8-11)14(5,6)13(2,3)4;1-2;/h27-28H,1-12H3;3*7-10H,1-6H3;1-2H3;1H4.
What are the key properties of ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol?
ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol has a molecular weight of 1031.83 g/mol, XLogP of 22.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol is sourced from PubChem (CID 158127753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).