CID 54509056

C10H19BO2S — CID 54509056

IUPAC—
SMILES[B]C1CC(CCC)C(COCSC)O1
InChIInChI=1S/C10H19BO2S/c1-3-4-8-5-10(11)13-9(8)6-12-7-14-2/h8-10H,3-7H2,1-2H3
InChIKeyBIURWCQBDPJFMG-UHFFFAOYSA-N
MW214.14 g/mol
LogP2.02
Rot. Bonds6

About CID 54509056

CID 54509056 (PubChem CID 54509056) has the molecular formula C10H19BO2S and a molecular weight of 214.14 g/mol.

Molecular Properties

Compound NameCID 54509056
PubChem CID54509056
Molecular FormulaC10H19BO2S
Molecular Weight214.14 g/mol
Exact Mass214.12
IUPAC Name—
SMILES[B]C1CC(CCC)C(COCSC)O1
InChIInChI=1S/C10H19BO2S/c1-3-4-8-5-10(11)13-9(8)6-12-7-14-2/h8-10H,3-7H2,1-2H3
InChIKeyBIURWCQBDPJFMG-UHFFFAOYSA-N
XLogP2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 54509056 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

4-Ethyl-2-(methoxymethyl)oxolane
CID 140191131
CID 23393528
CID 23393528
(2R,5S)-2-ethyl-4,5-dimethyl-3-(methylsulfanylmethoxy)oxolane
CID 57777226
(2R,4R,5S)-2-ethyl-4,5-dimethyl-3-(methylsulfanylmethoxy)oxolane
CID 59637402
(2R,5S)-3-[(tert-butyldisulfanyl)methoxy]-2-(methoxymethyl)-4,5-dimethyloxolane
CID 59971671
(2R,5S)-2-(methoxymethyl)-4,5-dimethyl-3-(methylsulfanylmethoxy)oxolane
CID 59971673
CID 91258753
CID 91258753
(2R,5S)-2-(methoxymethyl)-4,5-dimethyl-3-(methylsulfanylmethoxy)oxolane;molecular bromine
CID 91396629
2-(Methoxymethyl)-3-propyloxolane
CID 140190883
(2S,4R)-2-(ethoxymethyl)-4-ethyloxolane
CID 146202186
(2R,4S)-4-ethyl-2-(propan-2-yloxymethyl)oxolane
CID 146202187
(2S,4S)-4-ethyl-2-(methoxymethyl)oxolane
CID 146559108

Frequently Asked Questions

What is the IUPAC name of CID 54509056?
The IUPAC name of CID 54509056 (CID 54509056) is not available.
What is the SMILES notation for CID 54509056?
The canonical SMILES for CID 54509056 is [B]C1CC(CCC)C(COCSC)O1.
What is the InChIKey of CID 54509056?
The InChIKey is BIURWCQBDPJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BO2S/c1-3-4-8-5-10(11)13-9(8)6-12-7-14-2/h8-10H,3-7H2,1-2H3.
What are the key properties of CID 54509056?
CID 54509056 has a molecular weight of 214.14 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54509056 is sourced from PubChem (CID 54509056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).