CID 177135921

C13H24BNS — CID 177135921

IUPAC—
SMILESCC.[B]C1(C)CCC2C(=S)N(C)CCC2C1
InChIInChI=1S/C11H18BNS.C2H6/c1-11(12)5-3-9-8(7-11)4-6-13(2)10(9)14;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyUGRBKRSHTPEZHZ-UHFFFAOYSA-N
MW237.22 g/mol
LogP3.44
Rot. Bonds

About CID 177135921

CID 177135921 (PubChem CID 177135921) has the molecular formula C13H24BNS and a molecular weight of 237.22 g/mol.

Molecular Properties

Compound NameCID 177135921
PubChem CID177135921
Molecular FormulaC13H24BNS
Molecular Weight237.22 g/mol
Exact Mass237.17
IUPAC Name—
SMILESCC.[B]C1(C)CCC2C(=S)N(C)CCC2C1
InChIInChI=1S/C11H18BNS.C2H6/c1-11(12)5-3-9-8(7-11)4-6-13(2)10(9)14;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyUGRBKRSHTPEZHZ-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of CID 177135921?
The IUPAC name of CID 177135921 (CID 177135921) is not available.
What is the SMILES notation for CID 177135921?
The canonical SMILES for CID 177135921 is CC.[B]C1(C)CCC2C(=S)N(C)CCC2C1.
What is the InChIKey of CID 177135921?
The InChIKey is UGRBKRSHTPEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNS.C2H6/c1-11(12)5-3-9-8(7-11)4-6-13(2)10(9)14;1-2/h8-9H,3-7H2,1-2H3;1-2H3.
What are the key properties of CID 177135921?
CID 177135921 has a molecular weight of 237.22 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177135921 is sourced from PubChem (CID 177135921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).