(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane

C10H14BClO2S — CID 99866417

IUPAC(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESC[C@H]1CC(C)(C)OB(c2cscc2Cl)O1
InChIInChI=1S/C10H14BClO2S/c1-7-4-10(2,3)14-11(13-7)8-5-15-6-9(8)12/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyKRPQQQLAUROUEJ-ZETCQYMHSA-N
MW244.55 g/mol
LogP2.70
Rot. Bonds1

About (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane

(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 99866417) has the molecular formula C10H14BClO2S and a molecular weight of 244.55 g/mol. Its IUPAC name is (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID99866417
Molecular FormulaC10H14BClO2S
Molecular Weight244.55 g/mol
Exact Mass244.05
IUPAC Name(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESC[C@H]1CC(C)(C)OB(c2cscc2Cl)O1
InChIInChI=1S/C10H14BClO2S/c1-7-4-10(2,3)14-11(13-7)8-5-15-6-9(8)12/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyKRPQQQLAUROUEJ-ZETCQYMHSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 102592405
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
CID 53433612
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99865982
2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53406356
(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474
(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99779837
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
4,4,6-trimethyl-2-(2-phenylethenyl)-1,3,2-dioxaborinane
CID 72819693

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 99866417) is (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane is C[C@H]1CC(C)(C)OB(c2cscc2Cl)O1.
What is the InChIKey of (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is KRPQQQLAUROUEJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14BClO2S/c1-7-4-10(2,3)14-11(13-7)8-5-15-6-9(8)12/h5-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 244.55 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 99866417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).