4-(sulfanylmethyl)-1,3-dithian-2-one

C5H8OS3 — CID 150758343

IUPAC4-(sulfanylmethyl)-1,3-dithian-2-one
SMILESO=C1SCCC(CS)S1
InChIInChI=1S/C5H8OS3/c6-5-8-2-1-4(3-7)9-5/h4,7H,1-3H2
InChIKeyJXHXQDNQMGBNME-UHFFFAOYSA-N
MW180.32 g/mol
LogP2.27
Rot. Bonds1

About 4-(sulfanylmethyl)-1,3-dithian-2-one

4-(sulfanylmethyl)-1,3-dithian-2-one (PubChem CID 150758343) has the molecular formula C5H8OS3 and a molecular weight of 180.32 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1,3-dithian-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1,3-dithian-2-one
PubChem CID150758343
Molecular FormulaC5H8OS3
Molecular Weight180.32 g/mol
Exact Mass179.97
IUPAC Name4-(sulfanylmethyl)-1,3-dithian-2-one
SMILESO=C1SCCC(CS)S1
InChIInChI=1S/C5H8OS3/c6-5-8-2-1-4(3-7)9-5/h4,7H,1-3H2
InChIKeyJXHXQDNQMGBNME-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Dithian-2-one
CID 571473
1,3-Dithiane-2-thiol
CID 86258146
1,3-Dithian-2-one, 5,5-dimethyl-
CID 595494
1,3-Dithiane monosulfoxide
CID 129695390
4-Methyl-1,3-dithian-2-one
CID 12215792
propylsulfanylmethanethioic S-acid
CID 13063890
butylsulfanylmethanethioic S-acid
CID 13063892
1,3-Dithiane-5-thiol
CID 18363967
cyclohexylsulfanylmethanethioic S-acid
CID 18471930
butan-2-ylsulfanylmethanethioic S-acid
CID 19991897
1,3-dithiane-2-carbothioic S-acid
CID 57230708
4,4-Dimethyl-1,3-dithian-2-one
CID 88183694

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1,3-dithian-2-one?
The IUPAC name of 4-(sulfanylmethyl)-1,3-dithian-2-one (CID 150758343) is 4-(sulfanylmethyl)-1,3-dithian-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)-1,3-dithian-2-one?
The canonical SMILES for 4-(sulfanylmethyl)-1,3-dithian-2-one is O=C1SCCC(CS)S1.
What is the InChIKey of 4-(sulfanylmethyl)-1,3-dithian-2-one?
The InChIKey is JXHXQDNQMGBNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS3/c6-5-8-2-1-4(3-7)9-5/h4,7H,1-3H2.
What are the key properties of 4-(sulfanylmethyl)-1,3-dithian-2-one?
4-(sulfanylmethyl)-1,3-dithian-2-one has a molecular weight of 180.32 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1,3-dithian-2-one is sourced from PubChem (CID 150758343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).