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

C17H22BNO2S — CID 170804041

IUPAC2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
SMILESCC1(C)OB(C(=Cc2ccccc2CC#N)CS)OC1(C)C
InChIInChI=1S/C17H22BNO2S/c1-16(2)17(3,4)21-18(20-16)15(12-22)11-14-8-6-5-7-13(14)9-10-19/h5-8,11,22H,9,12H2,1-4H3
InChIKeyCLPZJIUSVLFEMA-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.70
Rot. Bonds4

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

2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile (PubChem CID 170804041) has the molecular formula C17H22BNO2S and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
PubChem CID170804041
Molecular FormulaC17H22BNO2S
Molecular Weight315.25 g/mol
Exact Mass315.15
IUPAC Name2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
SMILESCC1(C)OB(C(=Cc2ccccc2CC#N)CS)OC1(C)C
InChIInChI=1S/C17H22BNO2S/c1-16(2)17(3,4)21-18(20-16)15(12-22)11-14-8-6-5-7-13(14)9-10-19/h5-8,11,22H,9,12H2,1-4H3
InChIKeyCLPZJIUSVLFEMA-UHFFFAOYSA-N
XLogP3.70
TPSA42.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170803015
3-(2-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803756
2-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170803047
3-[2-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802910
3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802618
3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
4-(bromomethyl)-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170804057
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
3-(1-benzothiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803204
3-(6-chloro-1,3-benzodioxol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803246
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803231
2-[[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoyl]amino]acetic acid
CID 170804077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile (CID 170804041) is 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile is CC1(C)OB(C(=Cc2ccccc2CC#N)CS)OC1(C)C.
What is the InChIKey of 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile?
The InChIKey is CLPZJIUSVLFEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO2S/c1-16(2)17(3,4)21-18(20-16)15(12-22)11-14-8-6-5-7-13(14)9-10-19/h5-8,11,22H,9,12H2,1-4H3.
What are the key properties of 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile?
2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile has a molecular weight of 315.25 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile is sourced from PubChem (CID 170804041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).