[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

C21H25BO3S — CID 162645612

IUPAC[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SCC4CCCCC4)cc3)cc21
InChIInChI=1S/C21H25BO3S/c23-21(17-6-7-18-13-25-22(24)20(18)12-17)16-8-10-19(11-9-16)26-14-15-4-2-1-3-5-15/h6-12,15,21,23-24H,1-5,13-14H2
InChIKeyZJIVVNSVPZMQMT-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.66
Rot. Bonds5

About [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (PubChem CID 162645612) has the molecular formula C21H25BO3S and a molecular weight of 368.31 g/mol. Its IUPAC name is [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.

Molecular Properties

Compound Name[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
PubChem CID162645612
Molecular FormulaC21H25BO3S
Molecular Weight368.31 g/mol
Exact Mass368.16
IUPAC Name[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SCC4CCCCC4)cc3)cc21
InChIInChI=1S/C21H25BO3S/c23-21(17-6-7-18-13-25-22(24)20(18)12-17)16-8-10-19(11-9-16)26-14-15-4-2-1-3-5-15/h6-12,15,21,23-24H,1-5,13-14H2
InChIKeyZJIVVNSVPZMQMT-UHFFFAOYSA-N
XLogP3.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
CID 162643266
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
CID 162649693
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
CID 162653311
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
CID 162658816
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
CID 162659706
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate
CID 162666572
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
CID 162672766
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
CID 162674762
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfanylphenyl)methanol
CID 162675100
1-[4-(4-Methylsulfanylphenyl)phenyl]hexane-1,6-diol
CID 49866166
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol
CID 162643511

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The IUPAC name of [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (CID 162645612) is [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.
What is the SMILES notation for [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The canonical SMILES for [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is OB1OCc2ccc(C(O)c3ccc(SCC4CCCCC4)cc3)cc21.
What is the InChIKey of [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The InChIKey is ZJIVVNSVPZMQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO3S/c23-21(17-6-7-18-13-25-22(24)20(18)12-17)16-8-10-19(11-9-16)26-14-15-4-2-1-3-5-15/h6-12,15,21,23-24H,1-5,13-14H2.
What are the key properties of [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol has a molecular weight of 368.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is sourced from PubChem (CID 162645612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).