4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide

C15H23NO5S2 — CID 86287084

IUPAC4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide
SMILESCCCCSCc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)oc1C
InChIInChI=1S/C15H23NO5S2/c1-3-4-5-22-7-11-6-14(21-10(11)2)15(18)16-12-8-23(19,20)9-13(12)17/h6,12-13,17H,3-5,7-9H2,1-2H3,(H,16,18)/t12-,13-/m1/s1
InChIKeyVBRLEHOLGPBMIX-CHWSQXEVSA-N
MW361.49 g/mol
LogP1.51
Rot. Bonds7

About 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide

4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide (PubChem CID 86287084) has the molecular formula C15H23NO5S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide
PubChem CID86287084
Molecular FormulaC15H23NO5S2
Molecular Weight361.49 g/mol
Exact Mass361.10
IUPAC Name4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide
SMILESCCCCSCc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)oc1C
InChIInChI=1S/C15H23NO5S2/c1-3-4-5-22-7-11-6-14(21-10(11)2)15(18)16-12-8-23(19,20)9-13(12)17/h6,12-13,17H,3-5,7-9H2,1-2H3,(H,16,18)/t12-,13-/m1/s1
InChIKeyVBRLEHOLGPBMIX-CHWSQXEVSA-N
XLogP1.51
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide?
The IUPAC name of 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide (CID 86287084) is 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide?
The canonical SMILES for 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide is CCCCSCc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)oc1C.
What is the InChIKey of 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide?
The InChIKey is VBRLEHOLGPBMIX-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23NO5S2/c1-3-4-5-22-7-11-6-14(21-10(11)2)15(18)16-12-8-23(19,20)9-13(12)17/h6,12-13,17H,3-5,7-9H2,1-2H3,(H,16,18)/t12-,13-/m1/s1.
What are the key properties of 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide?
4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 86287084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).