CID 101383861

C23H22OS — CID 101383861

IUPAC—
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]21SC12c1ccccc1-c1ccccc12
InChIInChI=1S/C23H22OS/c1-20(2)18-12-13-21(20,3)19(24)23(18)22(25-23)16-10-6-4-8-14(16)15-9-5-7-11-17(15)22/h4-11,18H,12-13H2,1-3H3/t18-,21-,23+/m0/s1
InChIKeyDPGNYEMELRJMAD-AVCGJXAMSA-N
MW346.49 g/mol
LogP5.42
Rot. Bonds

About CID 101383861

CID 101383861 (PubChem CID 101383861) has the molecular formula C23H22OS and a molecular weight of 346.49 g/mol.

Molecular Properties

Compound NameCID 101383861
PubChem CID101383861
Molecular FormulaC23H22OS
Molecular Weight346.49 g/mol
Exact Mass346.14
IUPAC Name—
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]21SC12c1ccccc1-c1ccccc12
InChIInChI=1S/C23H22OS/c1-20(2)18-12-13-21(20,3)19(24)23(18)22(25-23)16-10-6-4-8-14(16)15-9-5-7-11-17(15)22/h4-11,18H,12-13H2,1-3H3/t18-,21-,23+/m0/s1
InChIKeyDPGNYEMELRJMAD-AVCGJXAMSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101383861?
The IUPAC name of CID 101383861 (CID 101383861) is not available.
What is the SMILES notation for CID 101383861?
The canonical SMILES for CID 101383861 is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]21SC12c1ccccc1-c1ccccc12.
What is the InChIKey of CID 101383861?
The InChIKey is DPGNYEMELRJMAD-AVCGJXAMSA-N. The full InChI is InChI=1S/C23H22OS/c1-20(2)18-12-13-21(20,3)19(24)23(18)22(25-23)16-10-6-4-8-14(16)15-9-5-7-11-17(15)22/h4-11,18H,12-13H2,1-3H3/t18-,21-,23+/m0/s1.
What are the key properties of CID 101383861?
CID 101383861 has a molecular weight of 346.49 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101383861 is sourced from PubChem (CID 101383861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).