4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol

C12H15NOS — CID 102809707

IUPAC4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
SMILESC#CCSCCNCc1ccc(O)cc1
InChIInChI=1S/C12H15NOS/c1-2-8-15-9-7-13-10-11-3-5-12(14)6-4-11/h1,3-6,13-14H,7-10H2
InChIKeyBODOOFVYJOKCBA-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.85
Rot. Bonds6

About 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol

4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol (PubChem CID 102809707) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
PubChem CID102809707
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
SMILESC#CCSCCNCc1ccc(O)cc1
InChIInChI=1S/C12H15NOS/c1-2-8-15-9-7-13-10-11-3-5-12(14)6-4-11/h1,3-6,13-14H,7-10H2
InChIKeyBODOOFVYJOKCBA-UHFFFAOYSA-N
XLogP1.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427976
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
[5-[(2-prop-2-ynylsulfanylethylamino)methyl]furan-2-yl]methanol
CID 115654436
4-[[6-[(4-hydroxyphenyl)methylamino]hexylamino]methyl]phenol
CID 22756076
N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642880

Frequently Asked Questions

What is the IUPAC name of 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol?
The IUPAC name of 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol (CID 102809707) is 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol.
What is the SMILES notation for 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol?
The canonical SMILES for 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol is C#CCSCCNCc1ccc(O)cc1.
What is the InChIKey of 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol?
The InChIKey is BODOOFVYJOKCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-8-15-9-7-13-10-11-3-5-12(14)6-4-11/h1,3-6,13-14H,7-10H2.
What are the key properties of 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol?
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol has a molecular weight of 221.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol is sourced from PubChem (CID 102809707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).