(3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C21H36N2OS2 — CID 121402952

IUPAC(3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(CCCCCCC)CSC(=C)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H36N2OS2/c1-4-5-6-7-8-11-16(2)14-25-17(3)12-9-10-13-19-20-18(15-26-19)22-21(24)23-20/h18-20H,2-15H2,1H3,(H2,22,23,24)/t18-,19-,20-/m0/s1
InChIKeyDUGZVGZPXKJZQC-UFYCRDLUSA-N
MW396.67 g/mol
LogP5.88
Rot. Bonds14

About (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 121402952) has the molecular formula C21H36N2OS2 and a molecular weight of 396.67 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID121402952
Molecular FormulaC21H36N2OS2
Molecular Weight396.67 g/mol
Exact Mass396.23
IUPAC Name(3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(CCCCCCC)CSC(=C)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H36N2OS2/c1-4-5-6-7-8-11-16(2)14-25-17(3)12-9-10-13-19-20-18(15-26-19)22-21(24)23-20/h18-20H,2-15H2,1H3,(H2,22,23,24)/t18-,19-,20-/m0/s1
InChIKeyDUGZVGZPXKJZQC-UFYCRDLUSA-N
XLogP5.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 121402952) is (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is C=C(CCCCCCC)CSC(=C)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is DUGZVGZPXKJZQC-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H36N2OS2/c1-4-5-6-7-8-11-16(2)14-25-17(3)12-9-10-13-19-20-18(15-26-19)22-21(24)23-20/h18-20H,2-15H2,1H3,(H2,22,23,24)/t18-,19-,20-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 396.67 g/mol, XLogP of 5.88, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[5-(2-methylidenenonylsulfanyl)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 121402952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).