4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol

C14H21NO3S2 — CID 64666334

IUPAC4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol
SMILESCCNC(C)c1cccc(SC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C14H21NO3S2/c1-3-15-10(2)11-5-4-6-12(7-11)19-14-9-20(17,18)8-13(14)16/h4-7,10,13-16H,3,8-9H2,1-2H3
InChIKeyWNUAWSDNDOUHCC-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.61
Rot. Bonds5

About 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol

4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 64666334) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol
PubChem CID64666334
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol
SMILESCCNC(C)c1cccc(SC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C14H21NO3S2/c1-3-15-10(2)11-5-4-6-12(7-11)19-14-9-20(17,18)8-13(14)16/h4-7,10,13-16H,3,8-9H2,1-2H3
InChIKeyWNUAWSDNDOUHCC-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine
CID 64664867
4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol
CID 66347455
1-(3-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 64666325
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
N-butan-2-yl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpropanamide
CID 64665498
N-cyclopropyl-N-ethyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylacetamide
CID 64663797
N-cyclopropyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylacetamide
CID 64665708
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802
5-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpentan-1-ol
CID 64665070
6-[3-[1-(ethylamino)ethyl]phenyl]sulfanylhexan-1-ol
CID 107707219
1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 65295071
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol (CID 64666334) is 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol is CCNC(C)c1cccc(SC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is WNUAWSDNDOUHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-3-15-10(2)11-5-4-6-12(7-11)19-14-9-20(17,18)8-13(14)16/h4-7,10,13-16H,3,8-9H2,1-2H3.
What are the key properties of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 315.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 64666334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).