3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal

C30H33BrO3S — CID 166999094

About 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal

3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal (PubChem CID 166999094) has the molecular formula C30H33BrO3S and a molecular weight of 553.56 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
• PubChem CID: 166999094
• Molecular Formula: C30H33BrO3S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 552.13
• IUPAC Name: 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
• SMILES: CO[C@H]1c2c(C)c(OCc3ccccc3Br)cc(C)c2CCC1C(C=O)CSCc1ccccc1
• InChI: InChI=1S/C30H33BrO3S/c1-20-15-28(34-17-23-11-7-8-12-27(23)31)21(2)29-25(20)13-14-26(30(29)33-3)24(16-32)19-35-18-22-9-5-4-6-10-22/h4-12,15-16,24,26,30H,13-14,17-19H2,1-3H3/t24?,26?,30-/m1/s1
• InChIKey: STJJKWVIKOXTHP-TVZUZJEFSA-N
• XLogP: 7.64
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?

The IUPAC name of 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal (CID 166999094) is 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal.

What is the SMILES notation for 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?

The canonical SMILES for 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal is CO[C@H]1c2c(C)c(OCc3ccccc3Br)cc(C)c2CCC1C(C=O)CSCc1ccccc1.

What is the InChIKey of 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?

The InChIKey is STJJKWVIKOXTHP-TVZUZJEFSA-N. The full InChI is InChI=1S/C30H33BrO3S/c1-20-15-28(34-17-23-11-7-8-12-27(23)31)21(2)29-25(20)13-14-26(30(29)33-3)24(16-32)19-35-18-22-9-5-4-6-10-22/h4-12,15-16,24,26,30H,13-14,17-19H2,1-3H3/t24?,26?,30-/m1/s1.

What are the key properties of 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?

3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal has a molecular weight of 553.56 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal is sourced from PubChem (CID 166999094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).