3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene

C11H13ClO2S — CID 125489124

IUPAC3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene
SMILESCCO[C@H](C#Cc1ccsc1)OCCCl
InChIInChI=1S/C11H13ClO2S/c1-2-13-11(14-7-6-12)4-3-10-5-8-15-9-10/h5,8-9,11H,2,6-7H2,1H3/t11-/m0/s1
InChIKeyMBUGOAABINIGBA-NSHDSACASA-N
MW244.74 g/mol
LogP2.72
Rot. Bonds5

About 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene

3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene (PubChem CID 125489124) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene.

Molecular Properties

Compound Name3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene
PubChem CID125489124
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene
SMILESCCO[C@H](C#Cc1ccsc1)OCCCl
InChIInChI=1S/C11H13ClO2S/c1-2-13-11(14-7-6-12)4-3-10-5-8-15-9-10/h5,8-9,11H,2,6-7H2,1H3/t11-/m0/s1
InChIKeyMBUGOAABINIGBA-NSHDSACASA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
CID 23464829
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
N,N-diethyl-1-thiophen-3-ylhex-1-yn-3-amine
CID 102294346
1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
CID 176563182
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
CID 86080174
triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide
CID 166771661
(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
2-thiophen-3-ylethynylsilane
CID 174774577
2-thiophen-3-ylethynethiolate
CID 101453743
3-dec-1-ynylthiophene
CID 67462067
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
1-(2-hydroxy-4-thiophen-3-ylbut-3-ynyl)cyclopropan-1-ol
CID 102578272

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene?
The IUPAC name of 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene (CID 125489124) is 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene.
What is the SMILES notation for 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene?
The canonical SMILES for 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene is CCO[C@H](C#Cc1ccsc1)OCCCl.
What is the InChIKey of 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene?
The InChIKey is MBUGOAABINIGBA-NSHDSACASA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-2-13-11(14-7-6-12)4-3-10-5-8-15-9-10/h5,8-9,11H,2,6-7H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene?
3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene has a molecular weight of 244.74 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene is sourced from PubChem (CID 125489124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).