2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol

C12H14ClNO2S — CID 39097993

IUPAC2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol
SMILESCCCOc1cc2onc(CCS)c2cc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-2-4-15-12-7-11-8(6-9(12)13)10(3-5-17)14-16-11/h6-7,17H,2-5H2,1H3
InChIKeyQRQUPJZOFKUUTF-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.74
Rot. Bonds5

About 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol

2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol (PubChem CID 39097993) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol.

Molecular Properties

Compound Name2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol
PubChem CID39097993
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol
SMILESCCCOc1cc2onc(CCS)c2cc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-2-4-15-12-7-11-8(6-9(12)13)10(3-5-17)14-16-11/h6-7,17H,2-5H2,1H3
InChIKeyQRQUPJZOFKUUTF-UHFFFAOYSA-N
XLogP3.74
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 175053332
3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097696
2-[5-chloro-6-(oxolan-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethanol
CID 82027276
3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
CID 39097570
3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 135139150
3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415162
3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415059
3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid
CID 121415058
5-chloro-3-propyl-1,2-benzoxazole
CID 177441430
4,5-dichloro-2-propoxybenzenethiol
CID 91874244
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097940

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol?
The IUPAC name of 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol (CID 39097993) is 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol.
What is the SMILES notation for 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol?
The canonical SMILES for 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol is CCCOc1cc2onc(CCS)c2cc1Cl.
What is the InChIKey of 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol?
The InChIKey is QRQUPJZOFKUUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-2-4-15-12-7-11-8(6-9(12)13)10(3-5-17)14-16-11/h6-7,17H,2-5H2,1H3.
What are the key properties of 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol?
2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol has a molecular weight of 271.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol is sourced from PubChem (CID 39097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).