5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane

C23H47IS2 — CID 167181551

IUPAC5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane
SMILESCC(C)C(C(C)I)C(C)(C)CC(C)(C)SSC(C)(C)CC(C)(C)C(C)C
InChIInChI=1S/C23H47IS2/c1-16(2)19(18(5)24)21(8,9)15-23(12,13)26-25-22(10,11)14-20(6,7)17(3)4/h16-19H,14-15H2,1-13H3
InChIKeyBGPFBZJUWJLTFU-UHFFFAOYSA-N
MW514.67 g/mol
LogP9.51
Rot. Bonds11

About 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane

5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane (PubChem CID 167181551) has the molecular formula C23H47IS2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane.

Molecular Properties

Compound Name5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane
PubChem CID167181551
Molecular FormulaC23H47IS2
Molecular Weight514.67 g/mol
Exact Mass514.22
IUPAC Name5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane
SMILESCC(C)C(C(C)I)C(C)(C)CC(C)(C)SSC(C)(C)CC(C)(C)C(C)C
InChIInChI=1S/C23H47IS2/c1-16(2)19(18(5)24)21(8,9)15-23(12,13)26-25-22(10,11)14-20(6,7)17(3)4/h16-19H,14-15H2,1-13H3
InChIKeyBGPFBZJUWJLTFU-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane 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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,16,16,17-nonacosamethyloctadecane
CID 22959923
2-(2,4,4,5-tetramethylhexan-2-yl)-1-[N'-(2,4,4,5-tetramethylhexan-2-yl)carbamimidoyl]guanidine
CID 155071905
2-amino-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 139298143
N,2,3,3,4,6,6,8,8-nonamethyl-5-propan-2-ylnonan-2-amine
CID 170038627
ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane
CID 156707097
2,3,3,5,5-pentamethylhexaneperoxoic acid
CID 88592568
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857
N,2,2,4,4,5-hexamethylhexanamide
CID 89008752
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
3,3,5,5-tetramethylhexan-2-amine
CID 143433307
2,5,5-trimethyl-3-propan-2-ylhexan-3-amine
CID 167343931
2,2,3-trimethyl-1-methylsulfanylbutane
CID 123569851

Frequently Asked Questions

What is the IUPAC name of 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane?
The IUPAC name of 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane (CID 167181551) is 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane.
What is the SMILES notation for 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane?
The canonical SMILES for 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane is CC(C)C(C(C)I)C(C)(C)CC(C)(C)SSC(C)(C)CC(C)(C)C(C)C.
What is the InChIKey of 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane?
The InChIKey is BGPFBZJUWJLTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47IS2/c1-16(2)19(18(5)24)21(8,9)15-23(12,13)26-25-22(10,11)14-20(6,7)17(3)4/h16-19H,14-15H2,1-13H3.
What are the key properties of 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane?
5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane has a molecular weight of 514.67 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-iodoethyl)-2,4,4,6-tetramethyl-2-(2,4,4,5-tetramethylhexan-2-yldisulfanyl)heptane is sourced from PubChem (CID 167181551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).