3,4-dihydro-2H-thiochromen-4-yl methanesulfonate

C10H12O3S2 — CID 102620882

IUPAC3,4-dihydro-2H-thiochromen-4-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCSc2ccccc21
InChIInChI=1S/C10H12O3S2/c1-15(11,12)13-9-6-7-14-10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3
InChIKeyJQSIBECYTRSSQH-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.20
Rot. Bonds2

About 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate

3,4-dihydro-2H-thiochromen-4-yl methanesulfonate (PubChem CID 102620882) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-4-yl methanesulfonate
PubChem CID102620882
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC Name3,4-dihydro-2H-thiochromen-4-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCSc2ccccc21
InChIInChI=1S/C10H12O3S2/c1-15(11,12)13-9-6-7-14-10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3
InChIKeyJQSIBECYTRSSQH-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 58450291
CID 58450291
4-iodo-3,4-dihydro-2H-thiochromene
CID 70353401
(2,3-dioxothian-4-yl) methanesulfonate
CID 135331990
ethane;4-methyl-3,4-dihydro-2H-thiochromene
CID 143216887
lithium 3,4-dihydro-2H-thiochromen-4-olate
CID 20660965
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
5-methyl-2,3,4,5-tetrahydro-1-benzothiepine
CID 19935526
(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate
CID 20675574
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
CID 8894216
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 88682466
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823036
3,4-dihydro-2H-thiochromen-4-ylmethanamine
CID 82409281

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate?
The IUPAC name of 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate (CID 102620882) is 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate is CS(=O)(=O)OC1CCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate?
The InChIKey is JQSIBECYTRSSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-15(11,12)13-9-6-7-14-10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3.
What are the key properties of 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate?
3,4-dihydro-2H-thiochromen-4-yl methanesulfonate has a molecular weight of 244.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromen-4-yl methanesulfonate is sourced from PubChem (CID 102620882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).