3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol

C9H19NO4S — CID 66168318

IUPAC3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO4S/c1-9(12,7-11)6-10-8-2-4-15(13,14)5-3-8/h8,10-12H,2-7H2,1H3
InChIKeyRPLZLZJUCCJAMI-UHFFFAOYSA-N
MW237.32 g/mol
LogP-1.10
Rot. Bonds4

About 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol

3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 66168318) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
PubChem CID66168318
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO4S/c1-9(12,7-11)6-10-8-2-4-15(13,14)5-3-8/h8,10-12H,2-7H2,1H3
InChIKeyRPLZLZJUCCJAMI-UHFFFAOYSA-N
XLogP-1.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylamino)-2-methylpropane-1,2-diol
CID 66335197
1-[(1,1-dioxothian-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106249315
2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 81413030
N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine
CID 43511691
3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol
CID 66169877
3-[(1,1-dioxothiolan-3-yl)amino]-2,2-difluoropropan-1-ol
CID 104862624
3-[(1,1-dioxothian-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106184974
2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
CID 62519087
2-(cyclopentylamino)-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66186275
N-(2,2-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 103698424
1,1-dioxo-N-prop-2-ynylthian-4-amine
CID 43511413
4-[(1,1-dioxothian-4-yl)amino]butan-2-ol
CID 64910901

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol (CID 66168318) is 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is RPLZLZJUCCJAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-9(12,7-11)6-10-8-2-4-15(13,14)5-3-8/h8,10-12H,2-7H2,1H3.
What are the key properties of 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol?
3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 237.32 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66168318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).