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

C11H13NO3S — CID 39098009

IUPAC2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
SMILESCOc1cc2onc(CCS)c2cc1OC
InChIInChI=1S/C11H13NO3S/c1-13-10-5-7-8(3-4-16)12-15-9(7)6-11(10)14-2/h5-6,16H,3-4H2,1-2H3
InChIKeyVEULACOZWWMQFR-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.32
Rot. Bonds4

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

2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol (PubChem CID 39098009) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
PubChem CID39098009
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
SMILESCOc1cc2onc(CCS)c2cc1OC
InChIInChI=1S/C11H13NO3S/c1-13-10-5-7-8(3-4-16)12-15-9(7)6-11(10)14-2/h5-6,16H,3-4H2,1-2H3
InChIKeyVEULACOZWWMQFR-UHFFFAOYSA-N
XLogP2.32
TPSA44.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5,6-dimethoxy-1,2-benzoxazole
CID 117273866
3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate
CID 159522276
1-(1,2-benzoxazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]methanesulfonamide
CID 90624426
3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
CID 39097570
3-[3-[4-[4,5-bis(4-fluorophenyl)octan-4-yl]piperazin-1-yl]propyl]-5,6-dimethoxy-1,2-benzoxazole
CID 67948933
4-[2-[6-(cyclopropylmethoxy)-5-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid;N-methylmethanamine
CID 68919965
2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097982
5-chloro-3-propyl-1,2-benzoxazole
CID 177441430
methoxy-dimethyl-[(6,14,15,23,24-pentamethoxy-9,18,27-trioxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-5-yl)oxymethyl]silane
CID 54361273
5-chloro-6-methoxy-3-phenyl-1,2-benzoxazole
CID 15084637
(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol
CID 174259163
3-(2-hydroxyethyl)-6,7-dimethoxy-4-methylchromen-2-one
CID 19428132

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol?
The IUPAC name of 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol (CID 39098009) is 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol.
What is the SMILES notation for 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol?
The canonical SMILES for 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol is COc1cc2onc(CCS)c2cc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol?
The InChIKey is VEULACOZWWMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-13-10-5-7-8(3-4-16)12-15-9(7)6-11(10)14-2/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol?
2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol has a molecular weight of 239.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol is sourced from PubChem (CID 39098009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).