1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol

C10H19NO3S2 — CID 80599907

IUPAC1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCC2CCCCS2)C1
InChIInChI=1S/C10H19NO3S2/c12-10-7-16(13,14)6-9(10)11-5-8-3-1-2-4-15-8/h8-12H,1-7H2
InChIKeyBVMYKYYCBQQIDV-UHFFFAOYSA-N
MW265.40 g/mol
LogP0.02
Rot. Bonds3

About 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol

1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol (PubChem CID 80599907) has the molecular formula C10H19NO3S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol
PubChem CID80599907
Molecular FormulaC10H19NO3S2
Molecular Weight265.40 g/mol
Exact Mass265.08
IUPAC Name1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCC2CCCCS2)C1
InChIInChI=1S/C10H19NO3S2/c12-10-7-16(13,14)6-9(10)11-5-8-3-1-2-4-15-8/h8-12H,1-7H2
InChIKeyBVMYKYYCBQQIDV-UHFFFAOYSA-N
XLogP0.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-2-(thian-2-ylmethylamino)cyclopentan-1-ol
CID 102733755
4-(cyclohexylmethylamino)-1,1-dioxothiolan-3-ol
CID 60665929
4-(cyclobutylmethylamino)-1,1-dioxothiolan-3-ol
CID 60885296
(3R,4R)-4-(thian-2-ylmethylamino)pyrrolidin-3-ol
CID 130891380
1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
CID 80599834
2-methyl-N-(thian-2-ylmethyl)thiolan-3-amine
CID 102672978
N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
(3R,4R)-4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol
CID 1239637
2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 6354533
(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol
CID 51889318

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol (CID 80599907) is 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol is O=S1(=O)CC(O)C(NCC2CCCCS2)C1.
What is the InChIKey of 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol?
The InChIKey is BVMYKYYCBQQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S2/c12-10-7-16(13,14)6-9(10)11-5-8-3-1-2-4-15-8/h8-12H,1-7H2.
What are the key properties of 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol?
1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol has a molecular weight of 265.40 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol is sourced from PubChem (CID 80599907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).