CID 174092478

C16H32BNS — CID 174092478

IUPAC—
SMILES[B]NCC(CC)C(SC)C(C)C/C=C/CCCCC
InChIInChI=1S/C16H32BNS/c1-5-7-8-9-10-11-12-14(3)16(19-4)15(6-2)13-18-17/h10-11,14-16,18H,5-9,12-13H2,1-4H3/b11-10+
InChIKeyLHSKTVADASIMSD-ZHACJKMWSA-N
MW281.32 g/mol
LogP4.58
Rot. Bonds12

About CID 174092478

CID 174092478 (PubChem CID 174092478) has the molecular formula C16H32BNS and a molecular weight of 281.32 g/mol.

Molecular Properties

Compound NameCID 174092478
PubChem CID174092478
Molecular FormulaC16H32BNS
Molecular Weight281.32 g/mol
Exact Mass281.23
IUPAC Name—
SMILES[B]NCC(CC)C(SC)C(C)C/C=C/CCCCC
InChIInChI=1S/C16H32BNS/c1-5-7-8-9-10-11-12-14(3)16(19-4)15(6-2)13-18-17/h10-11,14-16,18H,5-9,12-13H2,1-4H3/b11-10+
InChIKeyLHSKTVADASIMSD-ZHACJKMWSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174092478?
The IUPAC name of CID 174092478 (CID 174092478) is not available.
What is the SMILES notation for CID 174092478?
The canonical SMILES for CID 174092478 is [B]NCC(CC)C(SC)C(C)C/C=C/CCCCC.
What is the InChIKey of CID 174092478?
The InChIKey is LHSKTVADASIMSD-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H32BNS/c1-5-7-8-9-10-11-12-14(3)16(19-4)15(6-2)13-18-17/h10-11,14-16,18H,5-9,12-13H2,1-4H3/b11-10+.
What are the key properties of CID 174092478?
CID 174092478 has a molecular weight of 281.32 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092478 is sourced from PubChem (CID 174092478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).