methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate

C14H18O2S — CID 116964438

IUPACmethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H18O2S/c1-3-12(14(15)16-2)10-6-7-13-11(9-10)5-4-8-17-13/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyDCBUCUYKABGCJP-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.39
Rot. Bonds3

About methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate

methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate (PubChem CID 116964438) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
PubChem CID116964438
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H18O2S/c1-3-12(14(15)16-2)10-6-7-13-11(9-10)5-4-8-17-13/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyDCBUCUYKABGCJP-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
methyl 2-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate
CID 140536483
2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
CID 116862954

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate (CID 116964438) is methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate is CCC(C(=O)OC)c1ccc2c(c1)CCCS2.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate?
The InChIKey is DCBUCUYKABGCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-12(14(15)16-2)10-6-7-13-11(9-10)5-4-8-17-13/h6-7,9,12H,3-5,8H2,1-2H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate?
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate has a molecular weight of 250.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate is sourced from PubChem (CID 116964438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).