dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane

C12H23BBr2S — CID 11383101

IUPACdibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
SMILESCSC.C[C@@H]1[C@H]2C[C@@H](C[C@H]1B(Br)Br)C2(C)C
InChIInChI=1S/C10H17BBr2.C2H6S/c1-6-8-4-7(10(8,2)3)5-9(6)11(12)13;1-3-2/h6-9H,4-5H2,1-3H3;1-2H3/t6-,7+,8-,9-;/m1./s1
InChIKeyHLZSJPPVLNMFFA-LXZWUTDNSA-N
MW370.00 g/mol
LogP5.32
Rot. Bonds1

About dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane

dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane (PubChem CID 11383101) has the molecular formula C12H23BBr2S and a molecular weight of 370.00 g/mol. Its IUPAC name is dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane.

Molecular Properties

Compound Namedibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
PubChem CID11383101
Molecular FormulaC12H23BBr2S
Molecular Weight370.00 g/mol
Exact Mass368.00
IUPAC Namedibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
SMILESCSC.C[C@@H]1[C@H]2C[C@@H](C[C@H]1B(Br)Br)C2(C)C
InChIInChI=1S/C10H17BBr2.C2H6S/c1-6-8-4-7(10(8,2)3)5-9(6)11(12)13;1-3-2/h6-9H,4-5H2,1-3H3;1-2H3/t6-,7+,8-,9-;/m1./s1
InChIKeyHLZSJPPVLNMFFA-LXZWUTDNSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.00
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane 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

dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
methoxy-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 124762137
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
CID 123940656
methyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 10935472
prop-2-enyl-bis[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 11301827
chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 90207888
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906549
cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 131843452
[(Z)-3-chloroprop-2-enyl]-bis[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 100920086

Frequently Asked Questions

What is the IUPAC name of dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane?
The IUPAC name of dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane (CID 11383101) is dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane.
What is the SMILES notation for dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane?
The canonical SMILES for dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane is CSC.C[C@@H]1[C@H]2C[C@@H](C[C@H]1B(Br)Br)C2(C)C.
What is the InChIKey of dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane?
The InChIKey is HLZSJPPVLNMFFA-LXZWUTDNSA-N. The full InChI is InChI=1S/C10H17BBr2.C2H6S/c1-6-8-4-7(10(8,2)3)5-9(6)11(12)13;1-3-2/h6-9H,4-5H2,1-3H3;1-2H3/t6-,7+,8-,9-;/m1./s1.
What are the key properties of dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane?
dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane has a molecular weight of 370.00 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane is sourced from PubChem (CID 11383101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).