O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate

C12H16O2S2 — CID 130474380

IUPACO-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(OC)cc1CC
InChIInChI=1S/C12H16O2S2/c1-4-9-8-10(13-3)6-7-11(9)16-12(15)14-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDJXKFQIVLAZXRW-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.67
Rot. Bonds4

About O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate

O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate (PubChem CID 130474380) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
PubChem CID130474380
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC NameO-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(OC)cc1CC
InChIInChI=1S/C12H16O2S2/c1-4-9-8-10(13-3)6-7-11(9)16-12(15)14-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDJXKFQIVLAZXRW-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
(2-ethyl-4-methoxyphenyl)methanamine;hydrochloride
CID 146082087
butane;ethane;2-ethyl-4-methoxy-1-methylbenzene
CID 178178141
ethyl 2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 62962945
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294104
ethyl 2-hydroxy-2-[4-methoxy-2-(methoxymethyl)phenyl]acetate
CID 117388855
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471

Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate (CID 130474380) is O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate is CCOC(=S)Sc1ccc(OC)cc1CC.
What is the InChIKey of O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate?
The InChIKey is DJXKFQIVLAZXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-4-9-8-10(13-3)6-7-11(9)16-12(15)14-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate?
O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate has a molecular weight of 256.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate is sourced from PubChem (CID 130474380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).