2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)

C27H47N3O3S2 — CID 173413325

IUPAC2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
SMILESCCCCCCCCN.CCCCCCCCN.O=C(S)CC(C(=O)S)c1nc2ccccc2o1
InChIInChI=1S/C11H9NO3S2.2C8H19N/c13-9(16)5-6(11(14)17)10-12-7-3-1-2-4-8(7)15-10;2*1-2-3-4-5-6-7-8-9/h1-4,6H,5H2,(H,13,16)(H,14,17);2*2-9H2,1H3
InChIKeyIFUQNVHBKDMVAG-UHFFFAOYSA-N
MW525.83 g/mol
LogP6.83
Rot. Bonds16

About 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)

2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine) (PubChem CID 173413325) has the molecular formula C27H47N3O3S2 and a molecular weight of 525.83 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine).

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
PubChem CID173413325
Molecular FormulaC27H47N3O3S2
Molecular Weight525.83 g/mol
Exact Mass525.31
IUPAC Name2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
SMILESCCCCCCCCN.CCCCCCCCN.O=C(S)CC(C(=O)S)c1nc2ccccc2o1
InChIInChI=1S/C11H9NO3S2.2C8H19N/c13-9(16)5-6(11(14)17)10-12-7-3-1-2-4-8(7)15-10;2*1-2-3-4-5-6-7-8-9/h1-4,6H,5H2,(H,13,16)(H,14,17);2*2-9H2,1H3
InChIKeyIFUQNVHBKDMVAG-UHFFFAOYSA-N
XLogP6.83
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.83
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
CID 88707070
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
CID 57257595
1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
CID 68853918
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173399201
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine) (CID 173413325) is 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine).
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine) is CCCCCCCCN.CCCCCCCCN.O=C(S)CC(C(=O)S)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)?
The InChIKey is IFUQNVHBKDMVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2.2C8H19N/c13-9(16)5-6(11(14)17)10-12-7-3-1-2-4-8(7)15-10;2*1-2-3-4-5-6-7-8-9/h1-4,6H,5H2,(H,13,16)(H,14,17);2*2-9H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)?
2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine) has a molecular weight of 525.83 g/mol, XLogP of 6.83, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine) is sourced from PubChem (CID 173413325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).