4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol

C12H16ClNO3S — CID 60666002

IUPAC4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCC(NC1CS(=O)(=O)CC1O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO3S/c1-8(9-2-4-10(13)5-3-9)14-11-6-18(16,17)7-12(11)15/h2-5,8,11-12,14-15H,6-7H2,1H3
InChIKeyQDIPHLHVCPYFNS-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.15
Rot. Bonds3

About 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol

4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol (PubChem CID 60666002) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
PubChem CID60666002
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCC(NC1CS(=O)(=O)CC1O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO3S/c1-8(9-2-4-10(13)5-3-9)14-11-6-18(16,17)7-12(11)15/h2-5,8,11-12,14-15H,6-7H2,1H3
InChIKeyQDIPHLHVCPYFNS-UHFFFAOYSA-N
XLogP1.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60665717
4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol
CID 81360358
4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60665782
1,1-dioxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]thiolan-3-ol
CID 81403977
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 81352447
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cycloheptan-1-ol
CID 81352634
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 81353352
N-[1-(4-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 63277047
(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
N-[1-(4-chlorophenyl)ethyl]-2-methyloxolan-3-amine
CID 115335540

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol (CID 60666002) is 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol is CC(NC1CS(=O)(=O)CC1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is QDIPHLHVCPYFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8(9-2-4-10(13)5-3-9)14-11-6-18(16,17)7-12(11)15/h2-5,8,11-12,14-15H,6-7H2,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 289.78 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60666002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).