1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol

C12H19NOS2 — CID 165378100

IUPAC1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)c1cc(S)cc(S)c1
InChIInChI=1S/C12H19NOS2/c1-12(2,3)13-7-11(14)8-4-9(15)6-10(16)5-8/h4-6,11,13-16H,7H2,1-3H3
InChIKeyNHNROAPEIPTMCB-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.69
Rot. Bonds3

About 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol

1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol (PubChem CID 165378100) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
PubChem CID165378100
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)c1cc(S)cc(S)c1
InChIInChI=1S/C12H19NOS2/c1-12(2,3)13-7-11(14)8-4-9(15)6-10(16)5-8/h4-6,11,13-16H,7H2,1-3H3
InChIKeyNHNROAPEIPTMCB-UHFFFAOYSA-N
XLogP2.69
TPSA32.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 70405373
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
CID 97301960
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
1-(4-aminophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 172679747
potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
CID 67856539
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol?
The IUPAC name of 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol (CID 165378100) is 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol.
What is the SMILES notation for 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol?
The canonical SMILES for 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol is CC(C)(C)NCC(O)c1cc(S)cc(S)c1.
What is the InChIKey of 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol?
The InChIKey is NHNROAPEIPTMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-12(2,3)13-7-11(14)8-4-9(15)6-10(16)5-8/h4-6,11,13-16H,7H2,1-3H3.
What are the key properties of 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol?
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol has a molecular weight of 257.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol is sourced from PubChem (CID 165378100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).