(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone

C32H46O4S6 — CID 18959052

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone
SMILESCC(C)(C)c1cc(SC(=O)SSCCSSC(=O)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H46O4S6/c1-29(2,3)21-15-19(16-22(25(21)33)30(4,5)6)39-27(35)41-37-13-14-38-42-28(36)40-20-17-23(31(7,8)9)26(34)24(18-20)32(10,11)12/h15-18,33-34H,13-14H2,1-12H3
InChIKeyBKQFXDPJFVULAU-UHFFFAOYSA-N
MW687.12 g/mol
LogP12.18
Rot. Bonds7

About (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone

(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone (PubChem CID 18959052) has the molecular formula C32H46O4S6 and a molecular weight of 687.12 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone
PubChem CID18959052
Molecular FormulaC32H46O4S6
Molecular Weight687.12 g/mol
Exact Mass686.17
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone
SMILESCC(C)(C)c1cc(SC(=O)SSCCSSC(=O)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H46O4S6/c1-29(2,3)21-15-19(16-22(25(21)33)30(4,5)6)39-27(35)41-37-13-14-38-42-28(36)40-20-17-23(31(7,8)9)26(34)24(18-20)32(10,11)12/h15-18,33-34H,13-14H2,1-12H3
InChIKeyBKQFXDPJFVULAU-UHFFFAOYSA-N
XLogP12.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
CID 101108698
CID 101108698
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
CID 88504067

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone (CID 18959052) is (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone is CC(C)(C)c1cc(SC(=O)SSCCSSC(=O)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone?
The InChIKey is BKQFXDPJFVULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4S6/c1-29(2,3)21-15-19(16-22(25(21)33)30(4,5)6)39-27(35)41-37-13-14-38-42-28(36)40-20-17-23(31(7,8)9)26(34)24(18-20)32(10,11)12/h15-18,33-34H,13-14H2,1-12H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone has a molecular weight of 687.12 g/mol, XLogP of 12.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone is sourced from PubChem (CID 18959052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).