benzyl 1,3-dithiane-2-carboxylate

C12H14O2S2 — CID 21464099

IUPACbenzyl 1,3-dithiane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C12H14O2S2/c13-11(12-15-7-4-8-16-12)14-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyWJYGNPWVLIELDZ-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.93
Rot. Bonds3

About benzyl 1,3-dithiane-2-carboxylate

benzyl 1,3-dithiane-2-carboxylate (PubChem CID 21464099) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is benzyl 1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3-dithiane-2-carboxylate
PubChem CID21464099
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Namebenzyl 1,3-dithiane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C12H14O2S2/c13-11(12-15-7-4-8-16-12)14-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyWJYGNPWVLIELDZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate
CID 12062721
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077

Frequently Asked Questions

What is the IUPAC name of benzyl 1,3-dithiane-2-carboxylate?
The IUPAC name of benzyl 1,3-dithiane-2-carboxylate (CID 21464099) is benzyl 1,3-dithiane-2-carboxylate.
What is the SMILES notation for benzyl 1,3-dithiane-2-carboxylate?
The canonical SMILES for benzyl 1,3-dithiane-2-carboxylate is O=C(OCc1ccccc1)C1SCCCS1.
What is the InChIKey of benzyl 1,3-dithiane-2-carboxylate?
The InChIKey is WJYGNPWVLIELDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c13-11(12-15-7-4-8-16-12)14-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2.
What are the key properties of benzyl 1,3-dithiane-2-carboxylate?
benzyl 1,3-dithiane-2-carboxylate has a molecular weight of 254.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3-dithiane-2-carboxylate is sourced from PubChem (CID 21464099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).