3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one

C12H19ClO3S — CID 168910186

IUPAC3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one
SMILESO=C1CCSCC1C1(CCCCCl)OCCO1
InChIInChI=1S/C12H19ClO3S/c13-5-2-1-4-12(15-6-7-16-12)10-9-17-8-3-11(10)14/h10H,1-9H2
InChIKeyIMDQQKDSTVUDNK-UHFFFAOYSA-N
MW278.80 g/mol
LogP2.46
Rot. Bonds5

About 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one

3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one (PubChem CID 168910186) has the molecular formula C12H19ClO3S and a molecular weight of 278.80 g/mol. Its IUPAC name is 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one
PubChem CID168910186
Molecular FormulaC12H19ClO3S
Molecular Weight278.80 g/mol
Exact Mass278.07
IUPAC Name3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one
SMILESO=C1CCSCC1C1(CCCCCl)OCCO1
InChIInChI=1S/C12H19ClO3S/c13-5-2-1-4-12(15-6-7-16-12)10-9-17-8-3-11(10)14/h10H,1-9H2
InChIKeyIMDQQKDSTVUDNK-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one?
The IUPAC name of 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one (CID 168910186) is 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one.
What is the SMILES notation for 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one?
The canonical SMILES for 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one is O=C1CCSCC1C1(CCCCCl)OCCO1.
What is the InChIKey of 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one?
The InChIKey is IMDQQKDSTVUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO3S/c13-5-2-1-4-12(15-6-7-16-12)10-9-17-8-3-11(10)14/h10H,1-9H2.
What are the key properties of 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one?
3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one has a molecular weight of 278.80 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorobutyl)-1,3-dioxolan-2-yl]thian-4-one is sourced from PubChem (CID 168910186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).