1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol

C13H17NOS — CID 90860519

IUPAC1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol
SMILESCC(C)Cc1cccc2nc(C(C)S)oc12
InChIInChI=1S/C13H17NOS/c1-8(2)7-10-5-4-6-11-12(10)15-13(14-11)9(3)16/h4-6,8-9,16H,7H2,1-3H3
InChIKeyYWXCCCLTMDODDB-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.02
Rot. Bonds3

About 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol

1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol (PubChem CID 90860519) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol.

Molecular Properties

Compound Name1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol
PubChem CID90860519
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol
SMILESCC(C)Cc1cccc2nc(C(C)S)oc12
InChIInChI=1S/C13H17NOS/c1-8(2)7-10-5-4-6-11-12(10)15-13(14-11)9(3)16/h4-6,8-9,16H,7H2,1-3H3
InChIKeyYWXCCCLTMDODDB-UHFFFAOYSA-N
XLogP4.02
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-2-propan-2-yl-1,3-benzoxazole
CID 82229866
2-(7-chloro-1,3-benzoxazol-2-yl)-4-methylpentan-1-amine
CID 81433740
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanamine
CID 170958710
2-bromo-7-(bromomethyl)-1,3-benzoxazole
CID 118997386
4-(2-methylpropyl)-2,1,3-benzothiadiazole
CID 23566522
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
7-(chloromethyl)-2-ethoxy-1,3-benzoxazole
CID 130849135
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanone
CID 82230213
2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
CID 83825760
1-([1,3]oxazolo[5,4-b]pyridin-2-yl)ethanamine
CID 82277094
4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
CID 104685987
7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
CID 130769397

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol?
The IUPAC name of 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol (CID 90860519) is 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol.
What is the SMILES notation for 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol?
The canonical SMILES for 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol is CC(C)Cc1cccc2nc(C(C)S)oc12.
What is the InChIKey of 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol?
The InChIKey is YWXCCCLTMDODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-8(2)7-10-5-4-6-11-12(10)15-13(14-11)9(3)16/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol?
1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol has a molecular weight of 235.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]ethanethiol is sourced from PubChem (CID 90860519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).