(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid

C16H21BO2S — CID 163300037

IUPAC(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(B(O)O)csc3cc21
InChIInChI=1S/C16H21BO2S/c1-15(2)5-6-16(3,4)12-8-14-10(7-11(12)15)13(9-20-14)17(18)19/h7-9,18-19H,5-6H2,1-4H3
InChIKeyPOSAKLUVWRXVEO-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.93
Rot. Bonds1

About (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid

(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid (PubChem CID 163300037) has the molecular formula C16H21BO2S and a molecular weight of 288.22 g/mol. Its IUPAC name is (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid.

Molecular Properties

Compound Name(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid
PubChem CID163300037
Molecular FormulaC16H21BO2S
Molecular Weight288.22 g/mol
Exact Mass288.14
IUPAC Name(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(B(O)O)csc3cc21
InChIInChI=1S/C16H21BO2S/c1-15(2)5-6-16(3,4)12-8-14-10(7-11(12)15)13(9-20-14)17(18)19/h7-9,18-19H,5-6H2,1-4H3
InChIKeyPOSAKLUVWRXVEO-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenanthro(3,4-b)thiophene
CID 160441
Naphtho(2,3-b)thiophene
CID 67497
Phenanthro(9,10-b)thiophene
CID 164572
Naphtho(1,2-b)thiophene
CID 9193
Anthra[2,3-b]thiophene
CID 30939
Naphtho[2,1-b]thiophene
CID 67474
Phenanthro(2,1-b)thiophene
CID 160444
ANTHRA(2,1-b)THIOPHENE
CID 9187
Phenanthro(3,2-b)thiophene
CID 160445
Phenanthro[2,3-b]thiophene
CID 164566
Naphtho(2,1-b)thiophene, 1-methyl
CID 6428719
Naphtho[2,1-b]thiophene, 4-methyl
CID 6428731

Frequently Asked Questions

What is the IUPAC name of (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid?
The IUPAC name of (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid (CID 163300037) is (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid.
What is the SMILES notation for (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid?
The canonical SMILES for (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid is CC1(C)CCC(C)(C)c2cc3c(B(O)O)csc3cc21.
What is the InChIKey of (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid?
The InChIKey is POSAKLUVWRXVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO2S/c1-15(2)5-6-16(3,4)12-8-14-10(7-11(12)15)13(9-20-14)17(18)19/h7-9,18-19H,5-6H2,1-4H3.
What are the key properties of (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid?
(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid has a molecular weight of 288.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid is sourced from PubChem (CID 163300037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).