CID 135038336

C9H13LiOS2 — CID 135038336

IUPAC—
SMILESC=C/C=C(\OC)[C-]1SCCCS1.[Li+]
InChIInChI=1S/C9H13OS2.Li/c1-3-5-8(10-2)9-11-6-4-7-12-9;/h3,5H,1,4,6-7H2,2H3;/q-1;+1/b8-5-;
InChIKeySEMMWIDULSMJPR-HGKIGUAWSA-N
MW208.28 g/mol
LogP0.07
Rot. Bonds3

About CID 135038336

CID 135038336 (PubChem CID 135038336) has the molecular formula C9H13LiOS2 and a molecular weight of 208.28 g/mol.

Molecular Properties

Compound NameCID 135038336
PubChem CID135038336
Molecular FormulaC9H13LiOS2
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name—
SMILESC=C/C=C(\OC)[C-]1SCCCS1.[Li+]
InChIInChI=1S/C9H13OS2.Li/c1-3-5-8(10-2)9-11-6-4-7-12-9;/h3,5H,1,4,6-7H2,2H3;/q-1;+1/b8-5-;
InChIKeySEMMWIDULSMJPR-HGKIGUAWSA-N
XLogP0.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze CID 135038336 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

2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane
CID 135013034

Frequently Asked Questions

What is the IUPAC name of CID 135038336?
The IUPAC name of CID 135038336 (CID 135038336) is not available.
What is the SMILES notation for CID 135038336?
The canonical SMILES for CID 135038336 is C=C/C=C(\OC)[C-]1SCCCS1.[Li+].
What is the InChIKey of CID 135038336?
The InChIKey is SEMMWIDULSMJPR-HGKIGUAWSA-N. The full InChI is InChI=1S/C9H13OS2.Li/c1-3-5-8(10-2)9-11-6-4-7-12-9;/h3,5H,1,4,6-7H2,2H3;/q-1;+1/b8-5-;.
What are the key properties of CID 135038336?
CID 135038336 has a molecular weight of 208.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135038336 is sourced from PubChem (CID 135038336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).