sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide

C10H18BNaO3S — CID 23684329

IUPACsodium (5-hexylthiophen-2-yl)-trihydroxyboranuide
SMILESCCCCCCc1ccc([B-](O)(O)O)s1.[Na+]
InChIInChI=1S/C10H18BO3S.Na/c1-2-3-4-5-6-9-7-8-10(15-9)11(12,13)14;/h7-8,12-14H,2-6H2,1H3;/q-1;+1
InChIKeyWTKDJZXTZSDMSZ-UHFFFAOYSA-N
MW252.12 g/mol
LogP-2.00
Rot. Bonds6

About sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide

sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide (PubChem CID 23684329) has the molecular formula C10H18BNaO3S and a molecular weight of 252.12 g/mol. Its IUPAC name is sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide.

Molecular Properties

Compound Namesodium (5-hexylthiophen-2-yl)-trihydroxyboranuide
PubChem CID23684329
Molecular FormulaC10H18BNaO3S
Molecular Weight252.12 g/mol
Exact Mass252.10
IUPAC Namesodium (5-hexylthiophen-2-yl)-trihydroxyboranuide
SMILESCCCCCCc1ccc([B-](O)(O)O)s1.[Na+]
InChIInChI=1S/C10H18BO3S.Na/c1-2-3-4-5-6-9-7-8-10(15-9)11(12,13)14;/h7-8,12-14H,2-6H2,1H3;/q-1;+1
InChIKeyWTKDJZXTZSDMSZ-UHFFFAOYSA-N
XLogP-2.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-diheptylthiophene
CID 607114
2-dodecyl-5-ethylthiophene
CID 528251
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
2-tert-butyl-5-decylthiophene
CID 140589356
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
(5-pentylthiophen-2-yl)boronic acid
CID 53398606
(5-decylthiophen-2-yl)-trimethylstannane
CID 140863319
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
CID 23697394
2-pentyl-5-(trifluoromethyl)thiophene
CID 143267896
2-ethenyl-5-hexylthiophene
CID 102047565
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583

Frequently Asked Questions

What is the IUPAC name of sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide?
The IUPAC name of sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide (CID 23684329) is sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide.
What is the SMILES notation for sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide?
The canonical SMILES for sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide is CCCCCCc1ccc([B-](O)(O)O)s1.[Na+].
What is the InChIKey of sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide?
The InChIKey is WTKDJZXTZSDMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BO3S.Na/c1-2-3-4-5-6-9-7-8-10(15-9)11(12,13)14;/h7-8,12-14H,2-6H2,1H3;/q-1;+1.
What are the key properties of sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide?
sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide has a molecular weight of 252.12 g/mol, XLogP of -2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide is sourced from PubChem (CID 23684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).