3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol

C14H20N2O2S — CID 106811625

IUPAC3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
SMILESCCC(O)(CN)CCCSc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2S/c1-2-14(17,10-15)8-5-9-19-13-16-11-6-3-4-7-12(11)18-13/h3-4,6-7,17H,2,5,8-10,15H2,1H3
InChIKeyXOPDUZUKYQCSIA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.80
Rot. Bonds7

About 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol

3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol (PubChem CID 106811625) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
PubChem CID106811625
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
SMILESCCC(O)(CN)CCCSc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2S/c1-2-14(17,10-15)8-5-9-19-13-16-11-6-3-4-7-12(11)18-13/h3-4,6-7,17H,2,5,8-10,15H2,1H3
InChIKeyXOPDUZUKYQCSIA-UHFFFAOYSA-N
XLogP2.80
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol
CID 21474688
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol (CID 106811625) is 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol is CCC(O)(CN)CCCSc1nc2ccccc2o1.
What is the InChIKey of 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol?
The InChIKey is XOPDUZUKYQCSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-14(17,10-15)8-5-9-19-13-16-11-6-3-4-7-12(11)18-13/h3-4,6-7,17H,2,5,8-10,15H2,1H3.
What are the key properties of 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol?
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol has a molecular weight of 280.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol is sourced from PubChem (CID 106811625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).