2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H24BNO2S2 — CID 24787257

IUPAC2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)c(C3SCCCS3)c2)OC1(C)C
InChIInChI=1S/C16H24BNO2S2/c1-15(2)16(3,4)20-17(19-15)11-6-7-13(18)12(10-11)14-21-8-5-9-22-14/h6-7,10,14H,5,8-9,18H2,1-4H3
InChIKeyHFSMDZFLCFCHGJ-UHFFFAOYSA-N
MW337.32 g/mol
LogP3.44
Rot. Bonds2

About 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 24787257) has the molecular formula C16H24BNO2S2 and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID24787257
Molecular FormulaC16H24BNO2S2
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC Name2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)c(C3SCCCS3)c2)OC1(C)C
InChIInChI=1S/C16H24BNO2S2/c1-15(2)16(3,4)20-17(19-15)11-6-7-13(18)12(10-11)14-21-8-5-9-22-14/h6-7,10,14H,5,8-9,18H2,1-4H3
InChIKeyHFSMDZFLCFCHGJ-UHFFFAOYSA-N
XLogP3.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 157073577
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392325
2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89451326
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 24787257) is 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)c(C3SCCCS3)c2)OC1(C)C.
What is the InChIKey of 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is HFSMDZFLCFCHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2S2/c1-15(2)16(3,4)20-17(19-15)11-6-7-13(18)12(10-11)14-21-8-5-9-22-14/h6-7,10,14H,5,8-9,18H2,1-4H3.
What are the key properties of 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 337.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 24787257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).