CID 102490604

C3H7OS2 — CID 102490604

IUPAC—
SMILESCCCOS[S]
InChIInChI=1S/C3H7OS2/c1-2-3-4-6-5/h2-3H2,1H3
InChIKeyNARUVLQPDIUUFS-UHFFFAOYSA-N
MW123.22 g/mol
LogP2.17
Rot. Bonds3

About CID 102490604

CID 102490604 (PubChem CID 102490604) has the molecular formula C3H7OS2 and a molecular weight of 123.22 g/mol.

Molecular Properties

Compound NameCID 102490604
PubChem CID102490604
Molecular FormulaC3H7OS2
Molecular Weight123.22 g/mol
Exact Mass122.99
IUPAC Name—
SMILESCCCOS[S]
InChIInChI=1S/C3H7OS2/c1-2-3-4-6-5/h2-3H2,1H3
InChIKeyNARUVLQPDIUUFS-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze CID 102490604 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-methyloxirane;1-methylsulfanyloxypropane
CID 158308551
1-(propoxymethylsulfanylmethoxy)propane
CID 151305638
(dipropoxyphosphanyldisulfanyl)-dipropoxyphosphane
CID 100983351
1-butylperoxybutane
CID 159275797
ethane;propane;1-propoxypropane
CID 143757970
propoxygermane
CID 154156354
dipropoxy-sulfanyl-sulfanylidene-λ5-phosphane;sulfane
CID 173229202
CID 173072980
CID 173072980
butane;methane;O-propyl methylsulfanylmethanethioate
CID 162154177
1-cyclohexyl-N-propoxyethanimine
CID 173219025
1-(1,2,2-tripropoxyethenoxy)propane
CID 12561622
1,2-dipropoxyhydrazine
CID 151105951

Frequently Asked Questions

What is the IUPAC name of CID 102490604?
The IUPAC name of CID 102490604 (CID 102490604) is not available.
What is the SMILES notation for CID 102490604?
The canonical SMILES for CID 102490604 is CCCOS[S].
What is the InChIKey of CID 102490604?
The InChIKey is NARUVLQPDIUUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7OS2/c1-2-3-4-6-5/h2-3H2,1H3.
What are the key properties of CID 102490604?
CID 102490604 has a molecular weight of 123.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102490604 is sourced from PubChem (CID 102490604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).