2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol

C9H18ClNS2 — CID 87421820

IUPAC2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol
SMILESCC1SC(N)(S)C(C)(CCl)C1(C)C
InChIInChI=1S/C9H18ClNS2/c1-6-7(2,3)8(4,5-10)9(11,12)13-6/h6,12H,5,11H2,1-4H3
InChIKeySRGZYSFRENMYLZ-UHFFFAOYSA-N
MW239.84 g/mol
LogP2.94
Rot. Bonds1

About 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol

2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol (PubChem CID 87421820) has the molecular formula C9H18ClNS2 and a molecular weight of 239.84 g/mol. Its IUPAC name is 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol.

Molecular Properties

Compound Name2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol
PubChem CID87421820
Molecular FormulaC9H18ClNS2
Molecular Weight239.84 g/mol
Exact Mass239.06
IUPAC Name2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol
SMILESCC1SC(N)(S)C(C)(CCl)C1(C)C
InChIInChI=1S/C9H18ClNS2/c1-6-7(2,3)8(4,5-10)9(11,12)13-6/h6,12H,5,11H2,1-4H3
InChIKeySRGZYSFRENMYLZ-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-1,3-dimethylcyclobutane
CID 164652418
1-chloro-1,2,2,3-tetramethylcyclopropane
CID 14202704
(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane
CID 59341505
2-(chloromethyl)-6-methyl-5-thiaspiro[2.4]heptane
CID 81358215
(2R,3S)-2,3-dimethyl-1,4-dithian-2-amine
CID 131218953
(4R,6S)-2-(chloromethyl)-2,4,6-trimethyl-1,3-dioxane
CID 102351638
(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 137482442
1-ethyl-2,2,3,4,5,5-hexamethylpyrrolidin-3-amine
CID 54423659
2,4-dimethyl-1,3,5-trithian-2-amine
CID 88520496
6-(chloromethyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 90155657
cis-(1R,3R)-1-chloro-1-fluoro-2,2,3-trimethylcyclopropane
CID 23233710
2,3,3,5-tetramethylthiolane
CID 66729958

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol?
The IUPAC name of 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol (CID 87421820) is 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol.
What is the SMILES notation for 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol?
The canonical SMILES for 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol is CC1SC(N)(S)C(C)(CCl)C1(C)C.
What is the InChIKey of 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol?
The InChIKey is SRGZYSFRENMYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS2/c1-6-7(2,3)8(4,5-10)9(11,12)13-6/h6,12H,5,11H2,1-4H3.
What are the key properties of 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol?
2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol has a molecular weight of 239.84 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol is sourced from PubChem (CID 87421820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).