(1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane

C14H20Br2S — CID 124773966

IUPAC(1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane
SMILESBr[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1S[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1Br
InChIInChI=1S/C14H20Br2S/c15-11-7-1-3-9(5-7)13(11)17-14-10-4-2-8(6-10)12(14)16/h7-14H,1-6H2/t7-,8-,9-,10-,11-,12+,13-,14+/m0/s1
InChIKeySSHGJJMUKDEIMS-UEICNUPNSA-N
MW380.19 g/mol
LogP4.84
Rot. Bonds2

About (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane

(1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane (PubChem CID 124773966) has the molecular formula C14H20Br2S and a molecular weight of 380.19 g/mol. Its IUPAC name is (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane
PubChem CID124773966
Molecular FormulaC14H20Br2S
Molecular Weight380.19 g/mol
Exact Mass377.97
IUPAC Name(1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane
SMILESBr[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1S[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1Br
InChIInChI=1S/C14H20Br2S/c15-11-7-1-3-9(5-7)13(11)17-14-10-4-2-8(6-10)12(14)16/h7-14H,1-6H2/t7-,8-,9-,10-,11-,12+,13-,14+/m0/s1
InChIKeySSHGJJMUKDEIMS-UEICNUPNSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane (CID 124773966) is (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane is Br[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1S[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1Br.
What is the InChIKey of (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane?
The InChIKey is SSHGJJMUKDEIMS-UEICNUPNSA-N. The full InChI is InChI=1S/C14H20Br2S/c15-11-7-1-3-9(5-7)13(11)17-14-10-4-2-8(6-10)12(14)16/h7-14H,1-6H2/t7-,8-,9-,10-,11-,12+,13-,14+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane?
(1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane has a molecular weight of 380.19 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-2-bromo-3-[[(1S,2S,3S,4S)-3-bromo-2-bicyclo[2.2.1]heptanyl]sulfanyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 124773966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).