2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol

C12H16N2OS — CID 115224265

IUPAC2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
SMILESCc1nc2ccc(CCNCCS)cc2o1
InChIInChI=1S/C12H16N2OS/c1-9-14-11-3-2-10(8-12(11)15-9)4-5-13-6-7-16/h2-3,8,13,16H,4-7H2,1H3
InChIKeyKHKMPVWFDGAJNX-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.20
Rot. Bonds5

About 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol

2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol (PubChem CID 115224265) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
PubChem CID115224265
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
SMILESCc1nc2ccc(CCNCCS)cc2o1
InChIInChI=1S/C12H16N2OS/c1-9-14-11-3-2-10(8-12(11)15-9)4-5-13-6-7-16/h2-3,8,13,16H,4-7H2,1H3
InChIKeyKHKMPVWFDGAJNX-UHFFFAOYSA-N
XLogP2.20
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
CID 115227219
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
CID 115203408
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955
N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
CID 96672948
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
3-methyl-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butanamide
CID 110791042
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110791040
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]pyridine-4-carboxamide
CID 110791080
2-(4-fluorophenyl)-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 110791067

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol (CID 115224265) is 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol is Cc1nc2ccc(CCNCCS)cc2o1.
What is the InChIKey of 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol?
The InChIKey is KHKMPVWFDGAJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-14-11-3-2-10(8-12(11)15-9)4-5-13-6-7-16/h2-3,8,13,16H,4-7H2,1H3.
What are the key properties of 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol?
2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol has a molecular weight of 236.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol is sourced from PubChem (CID 115224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).