2H-chromene-2-thiol

C9H8OS — CID 154323304

IUPAC2H-chromene-2-thiol
SMILESSC1C=Cc2ccccc2O1
InChIInChI=1S/C9H8OS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6,9,11H
InChIKeyNSLRHTOEMSEZBO-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.35
Rot. Bonds

About 2H-chromene-2-thiol

2H-chromene-2-thiol (PubChem CID 154323304) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 2H-chromene-2-thiol.

Molecular Properties

Compound Name2H-chromene-2-thiol
PubChem CID154323304
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name2H-chromene-2-thiol
SMILESSC1C=Cc2ccccc2O1
InChIInChI=1S/C9H8OS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6,9,11H
InChIKeyNSLRHTOEMSEZBO-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-chromene-2-carbonitrile;hydrate
CID 175108536
2-[6-(2H-chromen-2-yl)hexyl]-2H-chromene
CID 86009822
5-fluoro-2H-chromene-2-thiol
CID 178168385
(2R)-2-naphthalen-2-yl-2H-chromene
CID 102138698
2-phenylmethoxy-2H-chromene
CID 11436351
(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromene
CID 118487630
1-(2H-chromen-2-yl)-1,1,3,3,3-pentafluoropropan-2-one
CID 154585851
2-(3-phenylprop-1-en-2-yl)-2H-chromene
CID 22155537
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
CID 154717761
2H-thiochromene-2-thiol
CID 87476320
propan-2-yl 2H-chromene-2-carboxylate
CID 101402460
2-[2-(4-methoxyphenyl)ethyl]-2H-chromene
CID 86103229

Frequently Asked Questions

What is the IUPAC name of 2H-chromene-2-thiol?
The IUPAC name of 2H-chromene-2-thiol (CID 154323304) is 2H-chromene-2-thiol.
What is the SMILES notation for 2H-chromene-2-thiol?
The canonical SMILES for 2H-chromene-2-thiol is SC1C=Cc2ccccc2O1.
What is the InChIKey of 2H-chromene-2-thiol?
The InChIKey is NSLRHTOEMSEZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6,9,11H.
What are the key properties of 2H-chromene-2-thiol?
2H-chromene-2-thiol has a molecular weight of 164.23 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene-2-thiol is sourced from PubChem (CID 154323304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).