butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione

C23H27NOS3 — CID 146036428

IUPACbutylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione
SMILESCCCCSC(=S)SC(c1ccccc1)c1ccc(C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C23H27NOS3/c1-4-5-15-27-22(26)28-20(17-9-7-6-8-10-17)18-11-13-19(14-12-18)21-24-23(2,3)16-25-21/h6-14,20H,4-5,15-16H2,1-3H3
InChIKeyACEOPLGTHBLUEY-UHFFFAOYSA-N
MW429.68 g/mol
LogP6.88
Rot. Bonds7

About butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione

butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione (PubChem CID 146036428) has the molecular formula C23H27NOS3 and a molecular weight of 429.68 g/mol. Its IUPAC name is butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione.

Molecular Properties

Compound Namebutylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione
PubChem CID146036428
Molecular FormulaC23H27NOS3
Molecular Weight429.68 g/mol
Exact Mass429.13
IUPAC Namebutylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione
SMILESCCCCSC(=S)SC(c1ccccc1)c1ccc(C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C23H27NOS3/c1-4-5-15-27-22(26)28-20(17-9-7-6-8-10-17)18-11-13-19(14-12-18)21-24-23(2,3)16-25-21/h6-14,20H,4-5,15-16H2,1-3H3
InChIKeyACEOPLGTHBLUEY-UHFFFAOYSA-N
XLogP6.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.68
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione?
The IUPAC name of butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione (CID 146036428) is butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione.
What is the SMILES notation for butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione?
The canonical SMILES for butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione is CCCCSC(=S)SC(c1ccccc1)c1ccc(C2=NC(C)(C)CO2)cc1.
What is the InChIKey of butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione?
The InChIKey is ACEOPLGTHBLUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NOS3/c1-4-5-15-27-22(26)28-20(17-9-7-6-8-10-17)18-11-13-19(14-12-18)21-24-23(2,3)16-25-21/h6-14,20H,4-5,15-16H2,1-3H3.
What are the key properties of butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione?
butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione has a molecular weight of 429.68 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethyl]sulfanylmethanethione is sourced from PubChem (CID 146036428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).