2H-thiochromene-2-thiol

C9H8S2 — CID 87476320

IUPAC2H-thiochromene-2-thiol
SMILESSC1C=Cc2ccccc2S1
InChIInChI=1S/C9H8S2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,9-10H
InChIKeyHWAZIXLLTQZJRJ-UHFFFAOYSA-N
MW180.30 g/mol
LogP3.06
Rot. Bonds

About 2H-thiochromene-2-thiol

2H-thiochromene-2-thiol (PubChem CID 87476320) has the molecular formula C9H8S2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 2H-thiochromene-2-thiol.

Molecular Properties

Compound Name2H-thiochromene-2-thiol
PubChem CID87476320
Molecular FormulaC9H8S2
Molecular Weight180.30 g/mol
Exact Mass180.01
IUPAC Name2H-thiochromene-2-thiol
SMILESSC1C=Cc2ccccc2S1
InChIInChI=1S/C9H8S2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,9-10H
InChIKeyHWAZIXLLTQZJRJ-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 53.06
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

2-ethyl-2H-thiochromene
CID 123384261
2H-chromene-2-thiol
CID 154323304
10,10a-dihydrobenzo[b][1]benzothiepine
CID 70380636
lithium;1,2-benzothiazepine;hydroxide
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7H-benzo[7]annulen-7-ol
CID 130126400
benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane
CID 143203352
2-benzyl-1,2-benzothiazine
CID 154184832
2-methyl-2,3-dihydro-1,4-benzothiazepine
CID 139715140
2H-benzo[g]thiochromen-2-ol
CID 141392885
1H-inden-1-amine
CID 14298803
(2R)-2-methyl-2H-thiochromene-3-carbaldehyde
CID 101402835
CID 175352264
CID 175352264

Frequently Asked Questions

What is the IUPAC name of 2H-thiochromene-2-thiol?
The IUPAC name of 2H-thiochromene-2-thiol (CID 87476320) is 2H-thiochromene-2-thiol.
What is the SMILES notation for 2H-thiochromene-2-thiol?
The canonical SMILES for 2H-thiochromene-2-thiol is SC1C=Cc2ccccc2S1.
What is the InChIKey of 2H-thiochromene-2-thiol?
The InChIKey is HWAZIXLLTQZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,9-10H.
What are the key properties of 2H-thiochromene-2-thiol?
2H-thiochromene-2-thiol has a molecular weight of 180.30 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiochromene-2-thiol is sourced from PubChem (CID 87476320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).