2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol

C8H17NO4S — CID 103376934

IUPAC2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol
SMILESNCC1(OCCO)CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO4S/c9-7-8(13-4-3-10)1-5-14(11,12)6-2-8/h10H,1-7,9H2
InChIKeyQEXCHAHKJHGCQP-UHFFFAOYSA-N
MW223.29 g/mol
LogP-1.10
Rot. Bonds4

About 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol

2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol (PubChem CID 103376934) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol
PubChem CID103376934
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol
SMILESNCC1(OCCO)CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO4S/c9-7-8(13-4-3-10)1-5-14(11,12)6-2-8/h10H,1-7,9H2
InChIKeyQEXCHAHKJHGCQP-UHFFFAOYSA-N
XLogP-1.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol?
The IUPAC name of 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol (CID 103376934) is 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol.
What is the SMILES notation for 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol?
The canonical SMILES for 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol is NCC1(OCCO)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol?
The InChIKey is QEXCHAHKJHGCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c9-7-8(13-4-3-10)1-5-14(11,12)6-2-8/h10H,1-7,9H2.
What are the key properties of 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol?
2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol has a molecular weight of 223.29 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1,1-dioxothian-4-yl]oxyethanol is sourced from PubChem (CID 103376934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).