2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid

C11H12O2S2 — CID 59790427

IUPAC2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
SMILESO=C(O)CSC1CCSc2ccccc21
InChIInChI=1S/C11H12O2S2/c12-11(13)7-15-10-5-6-14-9-4-2-1-3-8(9)10/h1-4,10H,5-7H2,(H,12,13)
InChIKeyWPCBHBXBFIQLKB-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.04
Rot. Bonds3

About 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid

2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid (PubChem CID 59790427) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
PubChem CID59790427
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
SMILESO=C(O)CSC1CCSc2ccccc21
InChIInChI=1S/C11H12O2S2/c12-11(13)7-15-10-5-6-14-9-4-2-1-3-8(9)10/h1-4,10H,5-7H2,(H,12,13)
InChIKeyWPCBHBXBFIQLKB-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-propylsulfanyl-3,4-dihydro-2H-thiochromene
CID 142608891
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 166222464
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65055121
3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
CID 65062660
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933647
3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65058564
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
1-(3,4-dihydro-2H-thiochromen-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383719
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
4-iodo-3,4-dihydro-2H-thiochromene
CID 70353401

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid?
The IUPAC name of 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid (CID 59790427) is 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid is O=C(O)CSC1CCSc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid?
The InChIKey is WPCBHBXBFIQLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c12-11(13)7-15-10-5-6-14-9-4-2-1-3-8(9)10/h1-4,10H,5-7H2,(H,12,13).
What are the key properties of 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid?
2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid has a molecular weight of 240.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid is sourced from PubChem (CID 59790427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).