(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C16H23BO2S — CID 129403745

IUPAC(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCc1csc(C)c1B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H23BO2S/c1-9-8-20-10(2)14(9)17-18-13-7-11-6-12(15(11,3)4)16(13,5)19-17/h8,11-13H,6-7H2,1-5H3/t11-,12+,13-,16+/m1/s1
InChIKeyFUJBCBCBJHEVGI-IATRGZMQSA-N
MW290.24 g/mol
LogP3.30
Rot. Bonds1

About (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 129403745) has the molecular formula C16H23BO2S and a molecular weight of 290.24 g/mol. Its IUPAC name is (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID129403745
Molecular FormulaC16H23BO2S
Molecular Weight290.24 g/mol
Exact Mass290.15
IUPAC Name(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCc1csc(C)c1B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H23BO2S/c1-9-8-20-10(2)14(9)17-18-13-7-11-6-12(15(11,3)4)16(13,5)19-17/h8,11-13H,6-7H2,1-5H3/t11-,12+,13-,16+/m1/s1
InChIKeyFUJBCBCBJHEVGI-IATRGZMQSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane 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

(1S,2R,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 100885882
2-(2,4-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70818792
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842229
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
CID 175900624

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 129403745) is (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is Cc1csc(C)c1B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is FUJBCBCBJHEVGI-IATRGZMQSA-N. The full InChI is InChI=1S/C16H23BO2S/c1-9-8-20-10(2)14(9)17-18-13-7-11-6-12(15(11,3)4)16(13,5)19-17/h8,11-13H,6-7H2,1-5H3/t11-,12+,13-,16+/m1/s1.
What are the key properties of (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 290.24 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 129403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).