1-naphthalen-2-ylethanethiol

C12H12S — CID 11672816

IUPAC1-naphthalen-2-ylethanethiol
SMILESCC(S)c1ccc2ccccc2c1
InChIInChI=1S/C12H12S/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3
InChIKeyYTAMZLMXADCCGQ-UHFFFAOYSA-N
MW188.29 g/mol
LogP3.83
Rot. Bonds1

About 1-naphthalen-2-ylethanethiol

1-naphthalen-2-ylethanethiol (PubChem CID 11672816) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-naphthalen-2-ylethanethiol.

Molecular Properties

Compound Name1-naphthalen-2-ylethanethiol
PubChem CID11672816
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name1-naphthalen-2-ylethanethiol
SMILESCC(S)c1ccc2ccccc2c1
InChIInChI=1S/C12H12S/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3
InChIKeyYTAMZLMXADCCGQ-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-propan-2-ylnaphthalene
CID 142226111
1-(6-methylnaphthalen-2-yl)ethanethiol
CID 116866764
2-propan-2-ylpentacene
CID 153380535
cumene;ethane;methane;2-propan-2-ylnaphthalene
CID 158431045
1-naphthalen-2-ylethanamine
CID 3857145
amino(naphthalen-2-yl)methanethiol
CID 116939563
dimethylamino(naphthalen-2-yl)methanethiol
CID 116909499
[(1S)-1-naphthalen-2-ylethyl]azanium chloride
CID 155931519
3-naphthalen-2-ylbutan-2-amine
CID 66436107
2-(dinaphthalen-2-ylmethyl)naphthalene;ethane;naphthalene;bis(2-(1-naphthalen-2-ylethyl)naphthalene)
CID 158656966
methyl-[(1R)-1-naphthalen-2-ylethyl]azanide
CID 59298029
trimethyl-[(1S)-1-naphthalen-2-ylethyl]azanium
CID 71541621

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylethanethiol?
The IUPAC name of 1-naphthalen-2-ylethanethiol (CID 11672816) is 1-naphthalen-2-ylethanethiol.
What is the SMILES notation for 1-naphthalen-2-ylethanethiol?
The canonical SMILES for 1-naphthalen-2-ylethanethiol is CC(S)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-ylethanethiol?
The InChIKey is YTAMZLMXADCCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3.
What are the key properties of 1-naphthalen-2-ylethanethiol?
1-naphthalen-2-ylethanethiol has a molecular weight of 188.29 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylethanethiol is sourced from PubChem (CID 11672816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).