(4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid

C7H13NO5S — CID 66846378

IUPAC(4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid
SMILESO=C(O)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO5S/c9-6(10)8-5-7(11)1-3-14(12,13)4-2-7/h8,11H,1-5H2,(H,9,10)
InChIKeyHDRCPWGRRKHOQK-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.81
Rot. Bonds2

About (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid

(4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid (PubChem CID 66846378) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid.

Molecular Properties

Compound Name(4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid
PubChem CID66846378
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid
SMILESO=C(O)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO5S/c9-6(10)8-5-7(11)1-3-14(12,13)4-2-7/h8,11H,1-5H2,(H,9,10)
InChIKeyHDRCPWGRRKHOQK-UHFFFAOYSA-N
XLogP-0.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid?
The IUPAC name of (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid (CID 66846378) is (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid.
What is the SMILES notation for (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid?
The canonical SMILES for (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid is O=C(O)NCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid?
The InChIKey is HDRCPWGRRKHOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c9-6(10)8-5-7(11)1-3-14(12,13)4-2-7/h8,11H,1-5H2,(H,9,10).
What are the key properties of (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid?
(4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid has a molecular weight of 223.25 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid is sourced from PubChem (CID 66846378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).