methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid

C13H15BO3S — CID 144598047

IUPACmethanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid
SMILESC=C1Oc2ccccc2/C=C\C=C/1B(O)O.CS
InChIInChI=1S/C12H11BO3.CH4S/c1-9-11(13(14)15)7-4-6-10-5-2-3-8-12(10)16-9;1-2/h2-8,14-15H,1H2;2H,1H3/b6-4-,11-7+;
InChIKeyQJEFFTCLNOROIT-LAIAQJOMSA-N
MW262.14 g/mol
LogP2.09
Rot. Bonds1

About methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid

methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid (PubChem CID 144598047) has the molecular formula C13H15BO3S and a molecular weight of 262.14 g/mol. Its IUPAC name is methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid.

Molecular Properties

Compound Namemethanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid
PubChem CID144598047
Molecular FormulaC13H15BO3S
Molecular Weight262.14 g/mol
Exact Mass262.08
IUPAC Namemethanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid
SMILESC=C1Oc2ccccc2/C=C\C=C/1B(O)O.CS
InChIInChI=1S/C12H11BO3.CH4S/c1-9-11(13(14)15)7-4-6-10-5-2-3-8-12(10)16-9;1-2/h2-8,14-15H,1H2;2H,1H3/b6-4-,11-7+;
InChIKeyQJEFFTCLNOROIT-LAIAQJOMSA-N
XLogP2.09
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.09
H-Bond Donors ≤ 53
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-propan-2-ylidene-1-benzoxocine
CID 54076024
2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
CID 175794563
bis(2-methylidenechromen-3-yl)methanone
CID 58004412
1-benzoxepine;ethane
CID 142155637
(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
CID 56626538
1,2-benzoxazepin-2-ium
CID 173001154
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
(3Z,5Z)-2-methylidene-3-(4-methylphenyl)-7H-1-benzoxonine
CID 144660519
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
1,2-benzoxazepine;but-2-enedioic acid
CID 70619135
2-benzo[b][1]benzoxepin-2-ylacetic acid
CID 12789606
boric acid;spiro[fluorene-9,9'-xanthene]
CID 175979012

Frequently Asked Questions

What is the IUPAC name of methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid?
The IUPAC name of methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid (CID 144598047) is methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid.
What is the SMILES notation for methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid?
The canonical SMILES for methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid is C=C1Oc2ccccc2/C=C\C=C/1B(O)O.CS.
What is the InChIKey of methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid?
The InChIKey is QJEFFTCLNOROIT-LAIAQJOMSA-N. The full InChI is InChI=1S/C12H11BO3.CH4S/c1-9-11(13(14)15)7-4-6-10-5-2-3-8-12(10)16-9;1-2/h2-8,14-15H,1H2;2H,1H3/b6-4-,11-7+;.
What are the key properties of methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid?
methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid has a molecular weight of 262.14 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;[(3Z,5Z)-2-methylidene-1-benzoxocin-3-yl]boronic acid is sourced from PubChem (CID 144598047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).