4-(ethylaminomethyl)-1,1-dioxothian-4-ol

C8H17NO3S — CID 62773528

IUPAC4-(ethylaminomethyl)-1,1-dioxothian-4-ol
SMILESCCNCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO3S/c1-2-9-7-8(10)3-5-13(11,12)6-4-8/h9-10H,2-7H2,1H3
InChIKeyUIPJNRBKTHAWHC-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.46
Rot. Bonds3

About 4-(ethylaminomethyl)-1,1-dioxothian-4-ol

4-(ethylaminomethyl)-1,1-dioxothian-4-ol (PubChem CID 62773528) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-(ethylaminomethyl)-1,1-dioxothian-4-ol
PubChem CID62773528
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name4-(ethylaminomethyl)-1,1-dioxothian-4-ol
SMILESCCNCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO3S/c1-2-9-7-8(10)3-5-13(11,12)6-4-8/h9-10H,2-7H2,1H3
InChIKeyUIPJNRBKTHAWHC-UHFFFAOYSA-N
XLogP-0.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-1,1-dioxothian-4-ol?
The IUPAC name of 4-(ethylaminomethyl)-1,1-dioxothian-4-ol (CID 62773528) is 4-(ethylaminomethyl)-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-(ethylaminomethyl)-1,1-dioxothian-4-ol?
The canonical SMILES for 4-(ethylaminomethyl)-1,1-dioxothian-4-ol is CCNCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(ethylaminomethyl)-1,1-dioxothian-4-ol?
The InChIKey is UIPJNRBKTHAWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-9-7-8(10)3-5-13(11,12)6-4-8/h9-10H,2-7H2,1H3.
What are the key properties of 4-(ethylaminomethyl)-1,1-dioxothian-4-ol?
4-(ethylaminomethyl)-1,1-dioxothian-4-ol has a molecular weight of 207.29 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-1,1-dioxothian-4-ol is sourced from PubChem (CID 62773528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).