[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol

C13H19NOS — CID 115042240

IUPAC[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol
SMILESNCCc1cccc(C(O)C2CCSC2)c1
InChIInChI=1S/C13H19NOS/c14-6-4-10-2-1-3-11(8-10)13(15)12-5-7-16-9-12/h1-3,8,12-13,15H,4-7,9,14H2
InChIKeyWWNMKXZWGGGXTN-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.97
Rot. Bonds4

About [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol

[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol (PubChem CID 115042240) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol.

Molecular Properties

Compound Name[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol
PubChem CID115042240
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol
SMILESNCCc1cccc(C(O)C2CCSC2)c1
InChIInChI=1S/C13H19NOS/c14-6-4-10-2-1-3-11(8-10)13(15)12-5-7-16-9-12/h1-3,8,12-13,15H,4-7,9,14H2
InChIKeyWWNMKXZWGGGXTN-UHFFFAOYSA-N
XLogP1.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
CID 115050232
[4-(aminomethyl)phenyl]-(thian-3-yl)methanol
CID 115042232
(2-amino-3-fluorophenyl)-(thiolan-3-yl)methanol
CID 105484688
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanol
CID 105076793
cyclohex-3-en-1-yl-(3-propylphenyl)methanol
CID 116542536
3-[hydroxy(thian-4-yl)methyl]benzoic acid
CID 90036409
N-[(3-ethylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105171150
2-[hydroxy(thiolan-3-yl)methyl]phenol
CID 115027036
2-[3-(thietan-3-yl)phenyl]ethanamine
CID 83830582
(R)-cyclopropyl-(3-ethylphenyl)methanamine
CID 55277646
(S)-cyclopropyl-(3-ethylphenyl)methanamine
CID 131196510

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol?
The IUPAC name of [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol (CID 115042240) is [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol.
What is the SMILES notation for [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol?
The canonical SMILES for [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol is NCCc1cccc(C(O)C2CCSC2)c1.
What is the InChIKey of [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol?
The InChIKey is WWNMKXZWGGGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-6-4-10-2-1-3-11(8-10)13(15)12-5-7-16-9-12/h1-3,8,12-13,15H,4-7,9,14H2.
What are the key properties of [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol?
[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol has a molecular weight of 237.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol is sourced from PubChem (CID 115042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).