methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate

C16H20O3S2 — CID 107778090

IUPACmethyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H20O3S2/c1-19-15(18)10-16(7-8-16)12-20-11-14-6-5-13(21-14)4-2-3-9-17/h5-6,17H,3,7-12H2,1H3
InChIKeyNUKLTIZJJJPNPO-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778090) has the molecular formula C16H20O3S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107778090
Molecular FormulaC16H20O3S2
Molecular Weight324.47 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H20O3S2/c1-19-15(18)10-16(7-8-16)12-20-11-14-6-5-13(21-14)4-2-3-9-17/h5-6,17H,3,7-12H2,1H3
InChIKeyNUKLTIZJJJPNPO-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

cis-(1R,3S)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1-(3-thiophen-2-ylprop-2-ynyl)cyclopropane-1-carboxylic acid
CID 67799248
16-Thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid
CID 19849473
4-Thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 21421329
4,4-Dimethyl-2-(thiophen-2-ylmethylsulfanyl)pentanoic acid
CID 21899770
(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 70591224
trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 70591225
Methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
CID 134309956
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309974
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 134313584
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 134313607
Methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol
CID 157445852
2-Ethyl-2-thiophen-2-ylbutan-1-ol;methyl 2-methyl-2-thiophen-2-ylpropanoate
CID 158659838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate (CID 107778090) is methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc(C#CCCO)s2)CC1.
What is the InChIKey of methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NUKLTIZJJJPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S2/c1-19-15(18)10-16(7-8-16)12-20-11-14-6-5-13(21-14)4-2-3-9-17/h5-6,17H,3,7-12H2,1H3.
What are the key properties of methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 324.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).