1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine

C16H17BO2S2 — CID 163452098

IUPAC1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine
SMILESCSc1ccc(Sc2ccc3c(c2)B(O)CCOC3)cc1
InChIInChI=1S/C16H17BO2S2/c1-20-13-4-6-14(7-5-13)21-15-3-2-12-11-19-9-8-17(18)16(12)10-15/h2-7,10,18H,8-9,11H2,1H3
InChIKeyBHLJIPSUJVXZSK-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.28
Rot. Bonds3

About 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine

1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine (PubChem CID 163452098) has the molecular formula C16H17BO2S2 and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine.

Molecular Properties

Compound Name1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine
PubChem CID163452098
Molecular FormulaC16H17BO2S2
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Name1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine
SMILESCSc1ccc(Sc2ccc3c(c2)B(O)CCOC3)cc1
InChIInChI=1S/C16H17BO2S2/c1-20-13-4-6-14(7-5-13)21-15-3-2-12-11-19-9-8-17(18)16(12)10-15/h2-7,10,18H,8-9,11H2,1H3
InChIKeyBHLJIPSUJVXZSK-UHFFFAOYSA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2-Methylthiobenzyl ether
CID 129892267
4-Methylthiobenzyl ether
CID 139755636
1-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl-4-methylbenzene
CID 5325484
1-[(R)-[(E)-1-fluoro-3-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
CID 9601146
1-(2-Ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene
CID 90961756
[[[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-Heptamethyl-13-(phenylthio)-2,6,10,14,18,22,26-octacosaheptaen-1-yl]oxy]methyl]-benzene
CID 12044486
[(E)-3-methyl-4-phenylmethoxybut-2-enyl]sulfanylbenzene
CID 10803007
[(E)-4-phenylmethoxybut-2-enyl]sulfanylbenzene
CID 13297245
4-Methoxy-methyl phenyl sulfoxide
CID 129662114
1-(2-Butoxy-2-phenylethyl)sulfanyl-4-methylbenzene
CID 135030031
1-Methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene
CID 135043388

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine?
The IUPAC name of 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine (CID 163452098) is 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine.
What is the SMILES notation for 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine?
The canonical SMILES for 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine is CSc1ccc(Sc2ccc3c(c2)B(O)CCOC3)cc1.
What is the InChIKey of 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine?
The InChIKey is BHLJIPSUJVXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2S2/c1-20-13-4-6-14(7-5-13)21-15-3-2-12-11-19-9-8-17(18)16(12)10-15/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine?
1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine has a molecular weight of 316.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine is sourced from PubChem (CID 163452098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).