CID 22958338

C5H12BS — CID 22958338

IUPAC—
SMILESC[B]CSC(C)C
InChIInChI=1S/C5H12BS/c1-5(2)7-4-6-3/h5H,4H2,1-3H3
InChIKeyLCJCBSFQOVXSKD-UHFFFAOYSA-N
MW115.03 g/mol
LogP1.84
Rot. Bonds3

About CID 22958338

CID 22958338 (PubChem CID 22958338) has the molecular formula C5H12BS and a molecular weight of 115.03 g/mol.

Molecular Properties

Compound NameCID 22958338
PubChem CID22958338
Molecular FormulaC5H12BS
Molecular Weight115.03 g/mol
Exact Mass115.08
IUPAC Name—
SMILESC[B]CSC(C)C
InChIInChI=1S/C5H12BS/c1-5(2)7-4-6-3/h5H,4H2,1-3H3
InChIKeyLCJCBSFQOVXSKD-UHFFFAOYSA-N
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.03
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 22958338?
The IUPAC name of CID 22958338 (CID 22958338) is not available.
What is the SMILES notation for CID 22958338?
The canonical SMILES for CID 22958338 is C[B]CSC(C)C.
What is the InChIKey of CID 22958338?
The InChIKey is LCJCBSFQOVXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BS/c1-5(2)7-4-6-3/h5H,4H2,1-3H3.
What are the key properties of CID 22958338?
CID 22958338 has a molecular weight of 115.03 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22958338 is sourced from PubChem (CID 22958338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).