3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane

C36H74S — CID 141216735

IUPAC3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane
SMILESCCCCCCCCCC(SC(CCCCCCCCC)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H74S/c1-15-17-19-21-23-25-27-29-35(31(3,4)5,32(6,7)8)37-36(33(9,10)11,34(12,13)14)30-28-26-24-22-20-18-16-2/h15-30H2,1-14H3
InChIKeyBOEDBARPTCRUOA-UHFFFAOYSA-N
MW539.06 g/mol
LogP13.66
Rot. Bonds18

About 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane

3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane (PubChem CID 141216735) has the molecular formula C36H74S and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane.

Molecular Properties

Compound Name3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane
PubChem CID141216735
Molecular FormulaC36H74S
Molecular Weight539.06 g/mol
Exact Mass538.55
IUPAC Name3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane
SMILESCCCCCCCCCC(SC(CCCCCCCCC)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H74S/c1-15-17-19-21-23-25-27-29-35(31(3,4)5,32(6,7)8)37-36(33(9,10)11,34(12,13)14)30-28-26-24-22-20-18-16-2/h15-30H2,1-14H3
InChIKeyBOEDBARPTCRUOA-UHFFFAOYSA-N
XLogP13.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
10,10-dibutylicosane
CID 151498539
6,6-dipentylundecane
CID 19690398
13-tert-butyl-13-methylpentacosane
CID 91013833
2-iodo-2-methylnonane
CID 12714355
CID 173478650
CID 173478650
7-butyl-7-ethyltetradecane
CID 174665936
16,16,21,21-tetramethylhexatriacontane
CID 174880889
11-methyl-11-nonylhenicosane
CID 19690388

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane?
The IUPAC name of 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane (CID 141216735) is 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane.
What is the SMILES notation for 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane?
The canonical SMILES for 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane is CCCCCCCCCC(SC(CCCCCCCCC)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane?
The InChIKey is BOEDBARPTCRUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74S/c1-15-17-19-21-23-25-27-29-35(31(3,4)5,32(6,7)8)37-36(33(9,10)11,34(12,13)14)30-28-26-24-22-20-18-16-2/h15-30H2,1-14H3.
What are the key properties of 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane?
3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane has a molecular weight of 539.06 g/mol, XLogP of 13.66, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane is sourced from PubChem (CID 141216735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).