[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate

C10H12O2S3 — CID 12658565

IUPAC[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate
SMILESCS/C(=C\c1cccs1)SCOC(C)=O
InChIInChI=1S/C10H12O2S3/c1-8(11)12-7-15-10(13-2)6-9-4-3-5-14-9/h3-6H,7H2,1-2H3/b10-6+
InChIKeyNKFAOSHPKOVZPY-UXBLZVDNSA-N
MW260.40 g/mol
LogP3.66
Rot. Bonds5

About [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate

[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate (PubChem CID 12658565) has the molecular formula C10H12O2S3 and a molecular weight of 260.40 g/mol. Its IUPAC name is [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate.

Molecular Properties

Compound Name[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate
PubChem CID12658565
Molecular FormulaC10H12O2S3
Molecular Weight260.40 g/mol
Exact Mass260.00
IUPAC Name[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate
SMILESCS/C(=C\c1cccs1)SCOC(C)=O
InChIInChI=1S/C10H12O2S3/c1-8(11)12-7-15-10(13-2)6-9-4-3-5-14-9/h3-6H,7H2,1-2H3/b10-6+
InChIKeyNKFAOSHPKOVZPY-UXBLZVDNSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 5709013
3-(2-Thienyl)-2-propynoic acid
CID 11804955
2-(((Thiophen-2-yl)methyl)sulfanyl)acetic acid
CID 2579954
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
CID 5319788
Methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
CID 54431105
Methyl 5-thiophen-2-ylpent-2-en-4-ynoate
CID 185054
2-[Carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid
CID 2796494
(E)-Ethyl 3-(thiophen-2-yl)acrylate
CID 5372376
2-Propynoic acid, 3-(2-thienyl)-, ethyl ester
CID 10012518
butyl (E)-3-thiophen-2-ylprop-2-enoate
CID 11816644
(2E)-3-[5-(methylsulfanyl)thiophen-2-yl]prop-2-enoic acid
CID 124427965
(E)-Methyl 4-(thiophen-2-yl)but-3-enoate
CID 56835726

Frequently Asked Questions

What is the IUPAC name of [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate?
The IUPAC name of [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate (CID 12658565) is [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate.
What is the SMILES notation for [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate?
The canonical SMILES for [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate is CS/C(=C\c1cccs1)SCOC(C)=O.
What is the InChIKey of [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate?
The InChIKey is NKFAOSHPKOVZPY-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H12O2S3/c1-8(11)12-7-15-10(13-2)6-9-4-3-5-14-9/h3-6H,7H2,1-2H3/b10-6+.
What are the key properties of [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate?
[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate has a molecular weight of 260.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate is sourced from PubChem (CID 12658565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).