methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate

C17H24O2S — CID 144683805

IUPACmethanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate
SMILESCC#Cc1ccc(CCCCCC(=O)OC)cc1.CS
InChIInChI=1S/C16H20O2.CH4S/c1-3-7-14-10-12-15(13-11-14)8-5-4-6-9-16(17)18-2;1-2/h10-13H,4-6,8-9H2,1-2H3;2H,1H3
InChIKeyWGNUDTNZUSBTAK-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.88
Rot. Bonds6

About methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate

methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate (PubChem CID 144683805) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate.

Molecular Properties

Compound Namemethanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate
PubChem CID144683805
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Namemethanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate
SMILESCC#Cc1ccc(CCCCCC(=O)OC)cc1.CS
InChIInChI=1S/C16H20O2.CH4S/c1-3-7-14-10-12-15(13-11-14)8-5-4-6-9-16(17)18-2;1-2/h10-13H,4-6,8-9H2,1-2H3;2H,1H3
InChIKeyWGNUDTNZUSBTAK-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
dimethyl dotriacontanedioate
CID 14325565
methyl 4-(4-hexylanilino)butanoate
CID 142177665
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
dimethyl tricosanedioate
CID 12632762
CID 145100572
CID 145100572
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574

Frequently Asked Questions

What is the IUPAC name of methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate?
The IUPAC name of methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate (CID 144683805) is methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate.
What is the SMILES notation for methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate?
The canonical SMILES for methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate is CC#Cc1ccc(CCCCCC(=O)OC)cc1.CS.
What is the InChIKey of methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate?
The InChIKey is WGNUDTNZUSBTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2.CH4S/c1-3-7-14-10-12-15(13-11-14)8-5-4-6-9-16(17)18-2;1-2/h10-13H,4-6,8-9H2,1-2H3;2H,1H3.
What are the key properties of methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate?
methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate has a molecular weight of 292.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;methyl 6-(4-prop-1-ynylphenyl)hexanoate is sourced from PubChem (CID 144683805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).