(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one

C14H19NOS — CID 97355772

IUPAC(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one
SMILESCCCCNC[C@@H]1CSc2ccccc2C1=O
InChIInChI=1S/C14H19NOS/c1-2-3-8-15-9-11-10-17-13-7-5-4-6-12(13)14(11)16/h4-7,11,15H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyCOOGMYBXPJAHFQ-LLVKDONJSA-N
MW249.38 g/mol
LogP2.98
Rot. Bonds5

About (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one

(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one (PubChem CID 97355772) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one
PubChem CID97355772
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one
SMILESCCCCNC[C@@H]1CSc2ccccc2C1=O
InChIInChI=1S/C14H19NOS/c1-2-3-8-15-9-11-10-17-13-7-5-4-6-12(13)14(11)16/h4-7,11,15H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyCOOGMYBXPJAHFQ-LLVKDONJSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one
CID 117067245
3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 117067244
(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one
CID 97355760
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922
ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
CID 79220941
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide
CID 58965638
3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one
CID 117067249
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one (CID 97355772) is (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one is CCCCNC[C@@H]1CSc2ccccc2C1=O.
What is the InChIKey of (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one?
The InChIKey is COOGMYBXPJAHFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-3-8-15-9-11-10-17-13-7-5-4-6-12(13)14(11)16/h4-7,11,15H,2-3,8-10H2,1H3/t11-/m1/s1.
What are the key properties of (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one?
(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one has a molecular weight of 249.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 97355772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).