CID 171103552

C12H20BNS — CID 171103552

IUPAC—
SMILES[B]C1(C)CCCC2C(=S)N(C)CCC2C1
InChIInChI=1S/C12H20BNS/c1-12(13)6-3-4-10-9(8-12)5-7-14(2)11(10)15/h9-10H,3-8H2,1-2H3
InChIKeyBLMDYMUQZKVGKH-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.80
Rot. Bonds

About CID 171103552

CID 171103552 (PubChem CID 171103552) has the molecular formula C12H20BNS and a molecular weight of 221.18 g/mol.

Molecular Properties

Compound NameCID 171103552
PubChem CID171103552
Molecular FormulaC12H20BNS
Molecular Weight221.18 g/mol
Exact Mass221.14
IUPAC Name—
SMILES[B]C1(C)CCCC2C(=S)N(C)CCC2C1
InChIInChI=1S/C12H20BNS/c1-12(13)6-3-4-10-9(8-12)5-7-14(2)11(10)15/h9-10H,3-8H2,1-2H3
InChIKeyBLMDYMUQZKVGKH-UHFFFAOYSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 171103552?
The IUPAC name of CID 171103552 (CID 171103552) is not available.
What is the SMILES notation for CID 171103552?
The canonical SMILES for CID 171103552 is [B]C1(C)CCCC2C(=S)N(C)CCC2C1.
What is the InChIKey of CID 171103552?
The InChIKey is BLMDYMUQZKVGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNS/c1-12(13)6-3-4-10-9(8-12)5-7-14(2)11(10)15/h9-10H,3-8H2,1-2H3.
What are the key properties of CID 171103552?
CID 171103552 has a molecular weight of 221.18 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171103552 is sourced from PubChem (CID 171103552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).