CID 145224351

C13H24BNO3S2 — CID 145224351

IUPAC—
SMILES[B]C(C)(C)/C=N/OCCCSSC(C)(C)CCC(=O)O
InChIInChI=1S/C13H24BNO3S2/c1-12(2,14)10-15-18-8-5-9-19-20-13(3,4)7-6-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)/b15-10+
InChIKeyITPMLHWGXBCQNO-XNTDXEJSSA-N
MW317.28 g/mol
LogP3.77
Rot. Bonds11

About CID 145224351

CID 145224351 (PubChem CID 145224351) has the molecular formula C13H24BNO3S2 and a molecular weight of 317.28 g/mol.

Molecular Properties

Compound NameCID 145224351
PubChem CID145224351
Molecular FormulaC13H24BNO3S2
Molecular Weight317.28 g/mol
Exact Mass317.13
IUPAC Name—
SMILES[B]C(C)(C)/C=N/OCCCSSC(C)(C)CCC(=O)O
InChIInChI=1S/C13H24BNO3S2/c1-12(2,14)10-15-18-8-5-9-19-20-13(3,4)7-6-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)/b15-10+
InChIKeyITPMLHWGXBCQNO-XNTDXEJSSA-N
XLogP3.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(ethylamino)but-3-enyldisulfanyl]-4-methylpentanoic acid
CID 144752145
6-(tert-butyldisulfanyl)hexanoic acid
CID 10263528
[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate
CID 131977375
4-tert-butylsulfanyl-4-methylpentanoic acid
CID 155618641
3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
CID 58265093
3-(3-hydroperoxypropyldisulfanyl)propanoic acid
CID 167337902
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
4-methyl-1-[(2-methyl-4-oxopentan-2-yl)disulfanyl]pentan-3-one
CID 166955887
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
CID 118423529
3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid
CID 175476441
4-(5-methoxypentanoylamino)-4-methylpentanoic acid
CID 119203844

Frequently Asked Questions

What is the IUPAC name of CID 145224351?
The IUPAC name of CID 145224351 (CID 145224351) is not available.
What is the SMILES notation for CID 145224351?
The canonical SMILES for CID 145224351 is [B]C(C)(C)/C=N/OCCCSSC(C)(C)CCC(=O)O.
What is the InChIKey of CID 145224351?
The InChIKey is ITPMLHWGXBCQNO-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H24BNO3S2/c1-12(2,14)10-15-18-8-5-9-19-20-13(3,4)7-6-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)/b15-10+.
What are the key properties of CID 145224351?
CID 145224351 has a molecular weight of 317.28 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145224351 is sourced from PubChem (CID 145224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).