8-chloro-3,4-dihydro-2H-chromene-4-thiol

C9H9ClOS — CID 130760391

IUPAC8-chloro-3,4-dihydro-2H-chromene-4-thiol
SMILESSC1CCOc2c(Cl)cccc21
InChIInChI=1S/C9H9ClOS/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,8,12H,4-5H2
InChIKeyFRYPAKWMZWPTDL-UHFFFAOYSA-N
MW200.69 g/mol
LogP3.09
Rot. Bonds

About 8-chloro-3,4-dihydro-2H-chromene-4-thiol

8-chloro-3,4-dihydro-2H-chromene-4-thiol (PubChem CID 130760391) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 8-chloro-3,4-dihydro-2H-chromene-4-thiol.

Molecular Properties

Compound Name8-chloro-3,4-dihydro-2H-chromene-4-thiol
PubChem CID130760391
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name8-chloro-3,4-dihydro-2H-chromene-4-thiol
SMILESSC1CCOc2c(Cl)cccc21
InChIInChI=1S/C9H9ClOS/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,8,12H,4-5H2
InChIKeyFRYPAKWMZWPTDL-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 53.09
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

(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79014554
(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82241614
5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol
CID 130774940
(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-amine
CID 40787213
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 119301911
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119661
8-chloro-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 82461632
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
(2S)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(cyclopropylmethoxy)propanamide
CID 94809553
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylazetidine-3-carboxamide
CID 128874525

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,4-dihydro-2H-chromene-4-thiol?
The IUPAC name of 8-chloro-3,4-dihydro-2H-chromene-4-thiol (CID 130760391) is 8-chloro-3,4-dihydro-2H-chromene-4-thiol.
What is the SMILES notation for 8-chloro-3,4-dihydro-2H-chromene-4-thiol?
The canonical SMILES for 8-chloro-3,4-dihydro-2H-chromene-4-thiol is SC1CCOc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-3,4-dihydro-2H-chromene-4-thiol?
The InChIKey is FRYPAKWMZWPTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,8,12H,4-5H2.
What are the key properties of 8-chloro-3,4-dihydro-2H-chromene-4-thiol?
8-chloro-3,4-dihydro-2H-chromene-4-thiol has a molecular weight of 200.69 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,4-dihydro-2H-chromene-4-thiol is sourced from PubChem (CID 130760391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).