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

C10H11ClOS — CID 130774940

IUPAC5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol
SMILESCc1ccc(Cl)c2c1OCCC2S
InChIInChI=1S/C10H11ClOS/c1-6-2-3-7(11)9-8(13)4-5-12-10(6)9/h2-3,8,13H,4-5H2,1H3
InChIKeyQTNANRJMUGCSCF-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.40
Rot. Bonds

About 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol

5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol (PubChem CID 130774940) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol.

Molecular Properties

Compound Name5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol
PubChem CID130774940
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol
SMILESCc1ccc(Cl)c2c1OCCC2S
InChIInChI=1S/C10H11ClOS/c1-6-2-3-7(11)9-8(13)4-5-12-10(6)9/h2-3,8,13H,4-5H2,1H3
InChIKeyQTNANRJMUGCSCF-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.40
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

(4S)-5-chloro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961328
8-chloro-5-methyl-3,4-dihydro-2H-chromen-4-amine
CID 43173859
6-chloro-5-methyl-3,4-dihydro-2H-chromene-4-thiol
CID 130792885
8-chloro-3,4-dihydro-2H-chromene-4-thiol
CID 130760391
(4R)-8-methyl-3,4-dihydro-2H-chromene-4,5-diamine;hydrochloride
CID 171252405
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 103693936
(4R)-5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 55275271
9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512693
7-chloro-4-iodo-8-methyl-3,4-dihydro-2H-chromene
CID 130774956
5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 102990727
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 107287207
9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512689

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol?
The IUPAC name of 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol (CID 130774940) is 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol.
What is the SMILES notation for 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol?
The canonical SMILES for 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol is Cc1ccc(Cl)c2c1OCCC2S.
What is the InChIKey of 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol?
The InChIKey is QTNANRJMUGCSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-6-2-3-7(11)9-8(13)4-5-12-10(6)9/h2-3,8,13H,4-5H2,1H3.
What are the key properties of 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol?
5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol has a molecular weight of 214.72 g/mol, XLogP of 3.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methyl-3,4-dihydro-2H-chromene-4-thiol is sourced from PubChem (CID 130774940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).