S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate

C12H14O2S — CID 71663287

IUPACS-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESC=C[C@H](SC(C)=O)c1cccc(OC)c1
InChIInChI=1S/C12H14O2S/c1-4-12(15-9(2)13)10-6-5-7-11(8-10)14-3/h4-8,12H,1H2,2-3H3/t12-/m0/s1
InChIKeyNCQQLZCLDUGNSE-LBPRGKRZSA-N
MW222.31 g/mol
LogP3.20
Rot. Bonds4

About S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate

S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 71663287) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID71663287
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC NameS-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESC=C[C@H](SC(C)=O)c1cccc(OC)c1
InChIInChI=1S/C12H14O2S/c1-4-12(15-9(2)13)10-6-5-7-11(8-10)14-3/h4-8,12H,1H2,2-3H3/t12-/m0/s1
InChIKeyNCQQLZCLDUGNSE-LBPRGKRZSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
CID 139262042
(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid
CID 118204888
(1R)-1-(3-methoxyphenyl)prop-2-en-1-amine
CID 55278128
azane;1-but-3-en-2-yl-3-methoxybenzene
CID 143849691
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
3-(3-methoxyphenyl)-2-methylpent-4-enal
CID 174715071
methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
CID 19885437
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
3-(3-methoxyphenyl)-N,N,2-trimethylpent-4-enamide
CID 118204455
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
1-methoxy-3-(1-phenylprop-2-enoxy)benzene
CID 68585069
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate (CID 71663287) is S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate is C=C[C@H](SC(C)=O)c1cccc(OC)c1.
What is the InChIKey of S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is NCQQLZCLDUGNSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O2S/c1-4-12(15-9(2)13)10-6-5-7-11(8-10)14-3/h4-8,12H,1H2,2-3H3/t12-/m0/s1.
What are the key properties of S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 222.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 71663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).