1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol

C9H19NO3S — CID 62773931

IUPAC1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol
SMILESCC(C)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-8(2)10-7-9(11)3-5-14(12,13)6-4-9/h8,10-11H,3-7H2,1-2H3
InChIKeyQUWCJGQYQJWKON-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.08
Rot. Bonds3

About 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol

1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol (PubChem CID 62773931) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol.

Molecular Properties

Compound Name1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol
PubChem CID62773931
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol
SMILESCC(C)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-8(2)10-7-9(11)3-5-14(12,13)6-4-9/h8,10-11H,3-7H2,1-2H3
InChIKeyQUWCJGQYQJWKON-UHFFFAOYSA-N
XLogP-0.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol?
The IUPAC name of 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol (CID 62773931) is 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol.
What is the SMILES notation for 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol?
The canonical SMILES for 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol is CC(C)NCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol?
The InChIKey is QUWCJGQYQJWKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(2)10-7-9(11)3-5-14(12,13)6-4-9/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol?
1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol has a molecular weight of 221.32 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[(propan-2-ylamino)methyl]thian-4-ol is sourced from PubChem (CID 62773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).