CID 174004005

C11H22BNS — CID 174004005

IUPAC—
SMILES[B]C(C)C(C)CN(C/C=C\C)C(C)S
InChIInChI=1S/C11H22BNS/c1-5-6-7-13(11(4)14)8-9(2)10(3)12/h5-6,9-11,14H,7-8H2,1-4H3/b6-5-
InChIKeyHBTOESPSZBFZCV-WAYWQWQTSA-N
MW211.18 g/mol
LogP2.75
Rot. Bonds6

About CID 174004005

CID 174004005 (PubChem CID 174004005) has the molecular formula C11H22BNS and a molecular weight of 211.18 g/mol.

Molecular Properties

Compound NameCID 174004005
PubChem CID174004005
Molecular FormulaC11H22BNS
Molecular Weight211.18 g/mol
Exact Mass211.16
IUPAC Name—
SMILES[B]C(C)C(C)CN(C/C=C\C)C(C)S
InChIInChI=1S/C11H22BNS/c1-5-6-7-13(11(4)14)8-9(2)10(3)12/h5-6,9-11,14H,7-8H2,1-4H3/b6-5-
InChIKeyHBTOESPSZBFZCV-WAYWQWQTSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174004005?
The IUPAC name of CID 174004005 (CID 174004005) is not available.
What is the SMILES notation for CID 174004005?
The canonical SMILES for CID 174004005 is [B]C(C)C(C)CN(C/C=C\C)C(C)S.
What is the InChIKey of CID 174004005?
The InChIKey is HBTOESPSZBFZCV-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H22BNS/c1-5-6-7-13(11(4)14)8-9(2)10(3)12/h5-6,9-11,14H,7-8H2,1-4H3/b6-5-.
What are the key properties of CID 174004005?
CID 174004005 has a molecular weight of 211.18 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174004005 is sourced from PubChem (CID 174004005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).