[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol

C17H25BO4S — CID 170803349

IUPAC[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
SMILESCOc1ccc(CO)cc1C=C(CS)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO4S/c1-16(2)17(3,4)22-18(21-16)14(11-23)9-13-8-12(10-19)6-7-15(13)20-5/h6-9,19,23H,10-11H2,1-5H3
InChIKeyBJMYWDPSELPJSU-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.13
Rot. Bonds5

About [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol

[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol (PubChem CID 170803349) has the molecular formula C17H25BO4S and a molecular weight of 336.26 g/mol. Its IUPAC name is [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol.

Molecular Properties

Compound Name[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
PubChem CID170803349
Molecular FormulaC17H25BO4S
Molecular Weight336.26 g/mol
Exact Mass336.16
IUPAC Name[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
SMILESCOc1ccc(CO)cc1C=C(CS)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO4S/c1-16(2)17(3,4)22-18(21-16)14(11-23)9-13-8-12(10-19)6-7-15(13)20-5/h6-9,19,23H,10-11H2,1-5H3
InChIKeyBJMYWDPSELPJSU-UHFFFAOYSA-N
XLogP3.13
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
CID 170802213
3-(4-bromo-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804037
2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170803623
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenol
CID 170806189
3-(2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806610
3-(5-methoxy-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802996
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802943
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
3-(2-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803756
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
The IUPAC name of [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol (CID 170803349) is [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol.
What is the SMILES notation for [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
The canonical SMILES for [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol is COc1ccc(CO)cc1C=C(CS)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
The InChIKey is BJMYWDPSELPJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4S/c1-16(2)17(3,4)22-18(21-16)14(11-23)9-13-8-12(10-19)6-7-15(13)20-5/h6-9,19,23H,10-11H2,1-5H3.
What are the key properties of [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol has a molecular weight of 336.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol is sourced from PubChem (CID 170803349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).