S-(3,4-dihydro-2H-chromen-6-yl) butanethioate

C13H16O2S — CID 57143611

IUPACS-(3,4-dihydro-2H-chromen-6-yl) butanethioate
SMILESCCCC(=O)Sc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16O2S/c1-2-4-13(14)16-11-6-7-12-10(9-11)5-3-8-15-12/h6-7,9H,2-5,8H2,1H3
InChIKeyCLRQPXGLJNEPAH-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.43
Rot. Bonds3

About S-(3,4-dihydro-2H-chromen-6-yl) butanethioate

S-(3,4-dihydro-2H-chromen-6-yl) butanethioate (PubChem CID 57143611) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-(3,4-dihydro-2H-chromen-6-yl) butanethioate.

Molecular Properties

Compound NameS-(3,4-dihydro-2H-chromen-6-yl) butanethioate
PubChem CID57143611
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-(3,4-dihydro-2H-chromen-6-yl) butanethioate
SMILESCCCC(=O)Sc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16O2S/c1-2-4-13(14)16-11-6-7-12-10(9-11)5-3-8-15-12/h6-7,9H,2-5,8H2,1H3
InChIKeyCLRQPXGLJNEPAH-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]butanamide
CID 110790414
N-butyl-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693378
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
5-(3,4-dihydro-2H-chromen-6-yl)-N-methylpentanehydrazide
CID 116845249
4-(3,4-dihydro-2H-chromen-6-yl)-N'-methylbutanehydrazide
CID 116846526
1-(3,4-dihydro-2H-chromen-6-yl)-3-(methylamino)propan-1-one
CID 82493834
[3-(3,4-dihydro-2H-chromen-6-yl)-3-oxopropyl]-dimethylazanium
CID 7214406
1-tert-butyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 110748414
1-(3,4-dihydro-2H-chromen-6-yl)octan-1-ol
CID 55199817

Frequently Asked Questions

What is the IUPAC name of S-(3,4-dihydro-2H-chromen-6-yl) butanethioate?
The IUPAC name of S-(3,4-dihydro-2H-chromen-6-yl) butanethioate (CID 57143611) is S-(3,4-dihydro-2H-chromen-6-yl) butanethioate.
What is the SMILES notation for S-(3,4-dihydro-2H-chromen-6-yl) butanethioate?
The canonical SMILES for S-(3,4-dihydro-2H-chromen-6-yl) butanethioate is CCCC(=O)Sc1ccc2c(c1)CCCO2.
What is the InChIKey of S-(3,4-dihydro-2H-chromen-6-yl) butanethioate?
The InChIKey is CLRQPXGLJNEPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-4-13(14)16-11-6-7-12-10(9-11)5-3-8-15-12/h6-7,9H,2-5,8H2,1H3.
What are the key properties of S-(3,4-dihydro-2H-chromen-6-yl) butanethioate?
S-(3,4-dihydro-2H-chromen-6-yl) butanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,4-dihydro-2H-chromen-6-yl) butanethioate is sourced from PubChem (CID 57143611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).