1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol

C16H21NOS — CID 170094565

IUPAC1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol
SMILESCC(C)Nc1ccc2cc(COC(C)S)ccc2c1
InChIInChI=1S/C16H21NOS/c1-11(2)17-16-7-6-14-8-13(10-18-12(3)19)4-5-15(14)9-16/h4-9,11-12,17,19H,10H2,1-3H3
InChIKeyRBFKXMQARNDVRF-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.45
Rot. Bonds5

About 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol

1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol (PubChem CID 170094565) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol.

Molecular Properties

Compound Name1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol
PubChem CID170094565
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol
SMILESCC(C)Nc1ccc2cc(COC(C)S)ccc2c1
InChIInChI=1S/C16H21NOS/c1-11(2)17-16-7-6-14-8-13(10-18-12(3)19)4-5-15(14)9-16/h4-9,11-12,17,19H,10H2,1-3H3
InChIKeyRBFKXMQARNDVRF-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol?
The IUPAC name of 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol (CID 170094565) is 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol.
What is the SMILES notation for 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol?
The canonical SMILES for 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol is CC(C)Nc1ccc2cc(COC(C)S)ccc2c1.
What is the InChIKey of 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol?
The InChIKey is RBFKXMQARNDVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-11(2)17-16-7-6-14-8-13(10-18-12(3)19)4-5-15(14)9-16/h4-9,11-12,17,19H,10H2,1-3H3.
What are the key properties of 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol?
1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol has a molecular weight of 275.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(propan-2-ylamino)naphthalen-2-yl]methoxy]ethanethiol is sourced from PubChem (CID 170094565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).