1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane

C22H44S2 — CID 89345082

IUPAC1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane
SMILESC=C(CSC(C)(C)CC(C)(C)CCSC(C)(C)C)CC(C)(C)CC
InChIInChI=1S/C22H44S2/c1-12-20(6,7)15-18(2)16-24-22(10,11)17-21(8,9)13-14-23-19(3,4)5/h2,12-17H2,1,3-11H3
InChIKeyKXYKJQQOCXQBQB-UHFFFAOYSA-N
MW372.73 g/mol
LogP8.22
Rot. Bonds11

About 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane

1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane (PubChem CID 89345082) has the molecular formula C22H44S2 and a molecular weight of 372.73 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane.

Molecular Properties

Compound Name1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane
PubChem CID89345082
Molecular FormulaC22H44S2
Molecular Weight372.73 g/mol
Exact Mass372.29
IUPAC Name1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane
SMILESC=C(CSC(C)(C)CC(C)(C)CCSC(C)(C)C)CC(C)(C)CC
InChIInChI=1S/C22H44S2/c1-12-20(6,7)15-18(2)16-24-22(10,11)17-21(8,9)13-14-23-19(3,4)5/h2,12-17H2,1,3-11H3
InChIKeyKXYKJQQOCXQBQB-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.73
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane?
The IUPAC name of 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane (CID 89345082) is 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane.
What is the SMILES notation for 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane?
The canonical SMILES for 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane is C=C(CSC(C)(C)CC(C)(C)CCSC(C)(C)C)CC(C)(C)CC.
What is the InChIKey of 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane?
The InChIKey is KXYKJQQOCXQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44S2/c1-12-20(6,7)15-18(2)16-24-22(10,11)17-21(8,9)13-14-23-19(3,4)5/h2,12-17H2,1,3-11H3.
What are the key properties of 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane?
1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane has a molecular weight of 372.73 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane is sourced from PubChem (CID 89345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).