tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate

C17H22O3S — CID 116687460

IUPACtert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1ccc(C#CCCO)cc1
InChIInChI=1S/C17H22O3S/c1-17(2,3)20-16(19)13-21-12-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,18H,5,11-13H2,1-3H3
InChIKeyWJEOJWLKWPNUHA-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate

tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate (PubChem CID 116687460) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
PubChem CID116687460
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nametert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1ccc(C#CCCO)cc1
InChIInChI=1S/C17H22O3S/c1-17(2,3)20-16(19)13-21-12-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,18H,5,11-13H2,1-3H3
InChIKeyWJEOJWLKWPNUHA-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
CID 134414296
4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol
CID 62769472
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
CID 54966584
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate (CID 116687460) is tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1ccc(C#CCCO)cc1.
What is the InChIKey of tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?
The InChIKey is WJEOJWLKWPNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-17(2,3)20-16(19)13-21-12-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,18H,5,11-13H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate?
tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate has a molecular weight of 306.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 116687460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).