9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol

C16H23NOS2 — CID 105344726

IUPAC9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
SMILESSCCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C16H23NOS2/c19-12-8-4-2-1-3-5-9-13-20-16-17-14-10-6-7-11-15(14)18-16/h6-7,10-11,19H,1-5,8-9,12-13H2
InChIKeyBWKRERHORPIHSJ-UHFFFAOYSA-N
MW309.50 g/mol
LogP5.58
Rot. Bonds10

About 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol

9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol (PubChem CID 105344726) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
PubChem CID105344726
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Name9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
SMILESSCCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C16H23NOS2/c19-12-8-4-2-1-3-5-9-13-20-16-17-14-10-6-7-11-15(14)18-16/h6-7,10-11,19H,1-5,8-9,12-13H2
InChIKeyBWKRERHORPIHSJ-UHFFFAOYSA-N
XLogP5.58
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
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-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole
CID 9006339
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol?
The IUPAC name of 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol (CID 105344726) is 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol.
What is the SMILES notation for 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol?
The canonical SMILES for 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol is SCCCCCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol?
The InChIKey is BWKRERHORPIHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2/c19-12-8-4-2-1-3-5-9-13-20-16-17-14-10-6-7-11-15(14)18-16/h6-7,10-11,19H,1-5,8-9,12-13H2.
What are the key properties of 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol?
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol has a molecular weight of 309.50 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol is sourced from PubChem (CID 105344726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).