methyl 1,4-dithiepane-6-carboxylate

C7H12O2S2 — CID 71745910

IUPACmethyl 1,4-dithiepane-6-carboxylate
SMILESCOC(=O)C1CSCCSC1
InChIInChI=1S/C7H12O2S2/c1-9-7(8)6-4-10-2-3-11-5-6/h6H,2-5H2,1H3
InChIKeyMYLRJXSQSCYCIG-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.26
Rot. Bonds1

About methyl 1,4-dithiepane-6-carboxylate

methyl 1,4-dithiepane-6-carboxylate (PubChem CID 71745910) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is methyl 1,4-dithiepane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dithiepane-6-carboxylate
PubChem CID71745910
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Namemethyl 1,4-dithiepane-6-carboxylate
SMILESCOC(=O)C1CSCCSC1
InChIInChI=1S/C7H12O2S2/c1-9-7(8)6-4-10-2-3-11-5-6/h6H,2-5H2,1H3
InChIKeyMYLRJXSQSCYCIG-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
amino thiolane-3-carboxylate
CID 45084703
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
ethane;methyl cyclohexanecarboxylate
CID 90871014
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
methyl 2-(thiolan-3-yl)propanoate
CID 176838406

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dithiepane-6-carboxylate?
The IUPAC name of methyl 1,4-dithiepane-6-carboxylate (CID 71745910) is methyl 1,4-dithiepane-6-carboxylate.
What is the SMILES notation for methyl 1,4-dithiepane-6-carboxylate?
The canonical SMILES for methyl 1,4-dithiepane-6-carboxylate is COC(=O)C1CSCCSC1.
What is the InChIKey of methyl 1,4-dithiepane-6-carboxylate?
The InChIKey is MYLRJXSQSCYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-9-7(8)6-4-10-2-3-11-5-6/h6H,2-5H2,1H3.
What are the key properties of methyl 1,4-dithiepane-6-carboxylate?
methyl 1,4-dithiepane-6-carboxylate has a molecular weight of 192.30 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dithiepane-6-carboxylate is sourced from PubChem (CID 71745910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).