(3-benzylsulfanylthiophen-2-yl) methyl carbonate

C13H12O3S2 — CID 22362910

IUPAC(3-benzylsulfanylthiophen-2-yl) methyl carbonate
SMILESCOC(=O)Oc1sccc1SCc1ccccc1
InChIInChI=1S/C13H12O3S2/c1-15-13(14)16-12-11(7-8-17-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyOSQMTJXVZZOURM-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.19
Rot. Bonds4

About (3-benzylsulfanylthiophen-2-yl) methyl carbonate

(3-benzylsulfanylthiophen-2-yl) methyl carbonate (PubChem CID 22362910) has the molecular formula C13H12O3S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (3-benzylsulfanylthiophen-2-yl) methyl carbonate.

Molecular Properties

Compound Name(3-benzylsulfanylthiophen-2-yl) methyl carbonate
PubChem CID22362910
Molecular FormulaC13H12O3S2
Molecular Weight280.37 g/mol
Exact Mass280.02
IUPAC Name(3-benzylsulfanylthiophen-2-yl) methyl carbonate
SMILESCOC(=O)Oc1sccc1SCc1ccccc1
InChIInChI=1S/C13H12O3S2/c1-15-13(14)16-12-11(7-8-17-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyOSQMTJXVZZOURM-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
CID 11779113
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
CID 54428106
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 2-benzylsulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 14041051
N-(2-benzylsulfanyl-4-methylphenyl)acetamide
CID 164681951
2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid
CID 175100002
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
N-(2-benzylsulfanyl-1-phenylethyl)acetamide
CID 13447277
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanylthiophen-2-yl) methyl carbonate?
The IUPAC name of (3-benzylsulfanylthiophen-2-yl) methyl carbonate (CID 22362910) is (3-benzylsulfanylthiophen-2-yl) methyl carbonate.
What is the SMILES notation for (3-benzylsulfanylthiophen-2-yl) methyl carbonate?
The canonical SMILES for (3-benzylsulfanylthiophen-2-yl) methyl carbonate is COC(=O)Oc1sccc1SCc1ccccc1.
What is the InChIKey of (3-benzylsulfanylthiophen-2-yl) methyl carbonate?
The InChIKey is OSQMTJXVZZOURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S2/c1-15-13(14)16-12-11(7-8-17-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of (3-benzylsulfanylthiophen-2-yl) methyl carbonate?
(3-benzylsulfanylthiophen-2-yl) methyl carbonate has a molecular weight of 280.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanylthiophen-2-yl) methyl carbonate is sourced from PubChem (CID 22362910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).