(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol

C11H21NO3S — CID 51889318

IUPAC(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](NC2CCCCCC2)C1
InChIInChI=1S/C11H21NO3S/c13-11-8-16(14,15)7-10(11)12-9-5-3-1-2-4-6-9/h9-13H,1-8H2/t10-,11+/m0/s1
InChIKeyKMEDBPOLBROAMV-WDEREUQCSA-N
MW247.36 g/mol
LogP0.46
Rot. Bonds2

About (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol

(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol (PubChem CID 51889318) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol
PubChem CID51889318
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](NC2CCCCCC2)C1
InChIInChI=1S/C11H21NO3S/c13-11-8-16(14,15)7-10(11)12-9-5-3-1-2-4-6-9/h9-13H,1-8H2/t10-,11+/m0/s1
InChIKeyKMEDBPOLBROAMV-WDEREUQCSA-N
XLogP0.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]cyclohexane-1-carboxamide
CID 54914234
(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
CID 11889636
2-[(1,1-dioxothietan-3-yl)amino]cyclohexan-1-ol
CID 131160518
4-(cyclohexylmethylamino)-1,1-dioxothiolan-3-ol
CID 60665929
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
4-[[(1S)-1-cyclopentylethyl]amino]-1,1-dioxothiolan-3-ol
CID 81394816
trans-(1R,2R)-2-(cyclopentylamino)cycloheptan-1-ol
CID 93383696
1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol
CID 55024632
(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655054
2-(cycloheptylamino)cyclopentan-1-ol
CID 60713716
trans-(1R,2R)-2-[(1,1-dioxothian-3-yl)amino]cyclobutan-1-ol
CID 130610256
4-(cyclobutylmethylamino)-1,1-dioxothiolan-3-ol
CID 60885296

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol (CID 51889318) is (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@@H](NC2CCCCCC2)C1.
What is the InChIKey of (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is KMEDBPOLBROAMV-WDEREUQCSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-11-8-16(14,15)7-10(11)12-9-5-3-1-2-4-6-9/h9-13H,1-8H2/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol?
(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 247.36 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 51889318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).