1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone

C20H28O2S2 — CID 10451438

IUPAC1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)CSCc1ccccc1)SC2(C)C
InChIInChI=1S/C20H28O2S2/c1-14-9-10-16-18(11-14)22-19(24-20(16,2)3)17(21)13-23-12-15-7-5-4-6-8-15/h4-8,14,16,18-19H,9-13H2,1-3H3/t14-,16-,18-,19-/m1/s1
InChIKeyFABCVBAOGWHWNW-YCEFEEMOSA-N
MW364.58 g/mol
LogP5.16
Rot. Bonds5

About 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone

1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone (PubChem CID 10451438) has the molecular formula C20H28O2S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone.

Molecular Properties

Compound Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone
PubChem CID10451438
Molecular FormulaC20H28O2S2
Molecular Weight364.58 g/mol
Exact Mass364.15
IUPAC Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)CSCc1ccccc1)SC2(C)C
InChIInChI=1S/C20H28O2S2/c1-14-9-10-16-18(11-14)22-19(24-20(16,2)3)17(21)13-23-12-15-7-5-4-6-8-15/h4-8,14,16,18-19H,9-13H2,1-3H3/t14-,16-,18-,19-/m1/s1
InChIKeyFABCVBAOGWHWNW-YCEFEEMOSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone?
The IUPAC name of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone (CID 10451438) is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone.
What is the SMILES notation for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone?
The canonical SMILES for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)CSCc1ccccc1)SC2(C)C.
What is the InChIKey of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone?
The InChIKey is FABCVBAOGWHWNW-YCEFEEMOSA-N. The full InChI is InChI=1S/C20H28O2S2/c1-14-9-10-16-18(11-14)22-19(24-20(16,2)3)17(21)13-23-12-15-7-5-4-6-8-15/h4-8,14,16,18-19H,9-13H2,1-3H3/t14-,16-,18-,19-/m1/s1.
What are the key properties of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone?
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone has a molecular weight of 364.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone is sourced from PubChem (CID 10451438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).