(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one

C12H19NO2S — CID 15287854

IUPAC(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one
SMILESCCCC[C@H](N)C(=O)CSCc1ccco1
InChIInChI=1S/C12H19NO2S/c1-2-3-6-11(13)12(14)9-16-8-10-5-4-7-15-10/h4-5,7,11H,2-3,6,8-9,13H2,1H3/t11-/m0/s1
InChIKeyRENMHMSLWDILLF-NSHDSACASA-N
MW241.36 g/mol
LogP2.60
Rot. Bonds8

About (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one

(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one (PubChem CID 15287854) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one
PubChem CID15287854
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one
SMILESCCCC[C@H](N)C(=O)CSCc1ccco1
InChIInChI=1S/C12H19NO2S/c1-2-3-6-11(13)12(14)9-16-8-10-5-4-7-15-10/h4-5,7,11H,2-3,6,8-9,13H2,1H3/t11-/m0/s1
InChIKeyRENMHMSLWDILLF-NSHDSACASA-N
XLogP2.60
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one?
The IUPAC name of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one (CID 15287854) is (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one?
The canonical SMILES for (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one is CCCC[C@H](N)C(=O)CSCc1ccco1.
What is the InChIKey of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one?
The InChIKey is RENMHMSLWDILLF-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-3-6-11(13)12(14)9-16-8-10-5-4-7-15-10/h4-5,7,11H,2-3,6,8-9,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one?
(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one has a molecular weight of 241.36 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)heptan-2-one is sourced from PubChem (CID 15287854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).