1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione

C18H24N2O4S2 — CID 58218298

IUPAC1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCSCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O4S2/c1-18(2,13-26(23,24)15-7-4-3-5-8-15)10-6-12-25-14-20-11-9-16(21)19-17(20)22/h3-5,7-9,11H,6,10,12-14H2,1-2H3,(H,19,21,22)
InChIKeyHHYZKTLSWLXAEF-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.51
Rot. Bonds9

About 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione

1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 58218298) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID58218298
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCSCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O4S2/c1-18(2,13-26(23,24)15-7-4-3-5-8-15)10-6-12-25-14-20-11-9-16(21)19-17(20)22/h3-5,7-9,11H,6,10,12-14H2,1-2H3,(H,19,21,22)
InChIKeyHHYZKTLSWLXAEF-UHFFFAOYSA-N
XLogP2.51
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
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 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione (CID 58218298) is 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione is CC(C)(CCCSCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is HHYZKTLSWLXAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-18(2,13-26(23,24)15-7-4-3-5-8-15)10-6-12-25-14-20-11-9-16(21)19-17(20)22/h3-5,7-9,11H,6,10,12-14H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione?
1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 396.53 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(benzenesulfonyl)-4,4-dimethylpentyl]sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).