butyl 1,3-dithiane-2-carboxylate

C9H16O2S2 — CID 88883458

IUPACbutyl 1,3-dithiane-2-carboxylate
SMILESCCCCOC(=O)C1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-2-3-5-11-8(10)9-12-6-4-7-13-9/h9H,2-7H2,1H3
InChIKeyBPIATHMCPWIUFQ-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.53
Rot. Bonds4

About butyl 1,3-dithiane-2-carboxylate

butyl 1,3-dithiane-2-carboxylate (PubChem CID 88883458) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is butyl 1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Namebutyl 1,3-dithiane-2-carboxylate
PubChem CID88883458
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Namebutyl 1,3-dithiane-2-carboxylate
SMILESCCCCOC(=O)C1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-2-3-5-11-8(10)9-12-6-4-7-13-9/h9H,2-7H2,1H3
InChIKeyBPIATHMCPWIUFQ-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 1,3-oxathiolane-2-carboxylate
CID 23338930
butyl 4-(1,3-dithian-2-yl)pentanoate
CID 101486580
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
butyl pentyl carbonate
CID 545576
magnesium;dibutyl carbonate;hydride
CID 174500135
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808

Frequently Asked Questions

What is the IUPAC name of butyl 1,3-dithiane-2-carboxylate?
The IUPAC name of butyl 1,3-dithiane-2-carboxylate (CID 88883458) is butyl 1,3-dithiane-2-carboxylate.
What is the SMILES notation for butyl 1,3-dithiane-2-carboxylate?
The canonical SMILES for butyl 1,3-dithiane-2-carboxylate is CCCCOC(=O)C1SCCCS1.
What is the InChIKey of butyl 1,3-dithiane-2-carboxylate?
The InChIKey is BPIATHMCPWIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-2-3-5-11-8(10)9-12-6-4-7-13-9/h9H,2-7H2,1H3.
What are the key properties of butyl 1,3-dithiane-2-carboxylate?
butyl 1,3-dithiane-2-carboxylate has a molecular weight of 220.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-dithiane-2-carboxylate is sourced from PubChem (CID 88883458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).