2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol

C19H31BOS — CID 123719361

IUPAC2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol
SMILESC=BCCCCSc1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C19H31BOS/c1-4-6-10-16-14-18(22-13-9-8-12-20-3)15-17(19(16)21)11-7-5-2/h14-15,21H,3-13H2,1-2H3
InChIKeySDWVLVDZSQNXAM-UHFFFAOYSA-N
MW318.34 g/mol
LogP5.50
Rot. Bonds12

About 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol

2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol (PubChem CID 123719361) has the molecular formula C19H31BOS and a molecular weight of 318.34 g/mol. Its IUPAC name is 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol.

Molecular Properties

Compound Name2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol
PubChem CID123719361
Molecular FormulaC19H31BOS
Molecular Weight318.34 g/mol
Exact Mass318.22
IUPAC Name2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol
SMILESC=BCCCCSc1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C19H31BOS/c1-4-6-10-16-14-18(22-13-9-8-12-20-3)15-17(19(16)21)11-7-5-2/h14-15,21H,3-13H2,1-2H3
InChIKeySDWVLVDZSQNXAM-UHFFFAOYSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.34
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibutyl-4-[[(3,5-dibutyl-4-hydroxyphenyl)sulfanylmethyl-dimethylsilyl]methylsulfanyl]phenol
CID 19103299
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
CID 22325369
1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-butyl-4-ethyl-6-propylphenol
CID 66988794
4-butyl-2,6-didodecylphenol
CID 66619638
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene
CID 139623484
2-butyl-4-pentyl-6-propylphenol
CID 66878895

Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol?
The IUPAC name of 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol (CID 123719361) is 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol.
What is the SMILES notation for 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol?
The canonical SMILES for 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol is C=BCCCCSc1cc(CCCC)c(O)c(CCCC)c1.
What is the InChIKey of 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol?
The InChIKey is SDWVLVDZSQNXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BOS/c1-4-6-10-16-14-18(22-13-9-8-12-20-3)15-17(19(16)21)11-7-5-2/h14-15,21H,3-13H2,1-2H3.
What are the key properties of 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol?
2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol has a molecular weight of 318.34 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-(4-methylideneboranylbutylsulfanyl)phenol is sourced from PubChem (CID 123719361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).