(6-methoxy-4-sulfanyloxan-3-yl) carbamate

C7H13NO4S — CID 85099829

IUPAC(6-methoxy-4-sulfanyloxan-3-yl) carbamate
SMILESCOC1CC(S)C(OC(N)=O)CO1
InChIInChI=1S/C7H13NO4S/c1-10-6-2-5(13)4(3-11-6)12-7(8)9/h4-6,13H,2-3H2,1H3,(H2,8,9)
InChIKeyKRRKKRNYWCGPFH-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.14
Rot. Bonds2

About (6-methoxy-4-sulfanyloxan-3-yl) carbamate

(6-methoxy-4-sulfanyloxan-3-yl) carbamate (PubChem CID 85099829) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (6-methoxy-4-sulfanyloxan-3-yl) carbamate.

Molecular Properties

Compound Name(6-methoxy-4-sulfanyloxan-3-yl) carbamate
PubChem CID85099829
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(6-methoxy-4-sulfanyloxan-3-yl) carbamate
SMILESCOC1CC(S)C(OC(N)=O)CO1
InChIInChI=1S/C7H13NO4S/c1-10-6-2-5(13)4(3-11-6)12-7(8)9/h4-6,13H,2-3H2,1H3,(H2,8,9)
InChIKeyKRRKKRNYWCGPFH-UHFFFAOYSA-N
XLogP0.14
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,6R)-4,6-dimethoxyoxan-3-ol
CID 131103746
[(1R,2R)-2-methylcyclopropyl] carbamate
CID 171719227
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915
(3S,4S,6R)-4-amino-6-methoxyoxan-3-ol
CID 55289944
(1R,6R)-4-methoxy-3-oxa-7-azabicyclo[4.1.0]heptane
CID 55300793
[(3S,4S,5R,6R)-4-acetyloxy-5-deuterio-6-methoxyoxan-3-yl] acetate
CID 10014199
[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
CID 118988834
2,5-dimethoxy-1,4-dioxane
CID 12500492
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
(4-aminooxolan-3-yl) carbamate
CID 90426775
(4S,5R)-5-dimethoxyphosphoryl-2-methoxyoxan-4-ol
CID 14887752
[(2S,4R,5S)-2,5-di(propanoyloxy)oxan-4-yl] propanoate
CID 162450779

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-4-sulfanyloxan-3-yl) carbamate?
The IUPAC name of (6-methoxy-4-sulfanyloxan-3-yl) carbamate (CID 85099829) is (6-methoxy-4-sulfanyloxan-3-yl) carbamate.
What is the SMILES notation for (6-methoxy-4-sulfanyloxan-3-yl) carbamate?
The canonical SMILES for (6-methoxy-4-sulfanyloxan-3-yl) carbamate is COC1CC(S)C(OC(N)=O)CO1.
What is the InChIKey of (6-methoxy-4-sulfanyloxan-3-yl) carbamate?
The InChIKey is KRRKKRNYWCGPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-10-6-2-5(13)4(3-11-6)12-7(8)9/h4-6,13H,2-3H2,1H3,(H2,8,9).
What are the key properties of (6-methoxy-4-sulfanyloxan-3-yl) carbamate?
(6-methoxy-4-sulfanyloxan-3-yl) carbamate has a molecular weight of 207.25 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-4-sulfanyloxan-3-yl) carbamate is sourced from PubChem (CID 85099829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).