(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane

C7H11ClS4 — CID 59341505

IUPAC(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane
SMILESC[C@@H]1CS[C@@]2(SC[C@@H](CCl)S2)S1
InChIInChI=1S/C7H11ClS4/c1-5-3-9-7(11-5)10-4-6(2-8)12-7/h5-6H,2-4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyVHQDPIVKLMRSRO-FSDSQADBSA-N
MW258.89 g/mol
LogP3.55
Rot. Bonds1

About (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane

(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane (PubChem CID 59341505) has the molecular formula C7H11ClS4 and a molecular weight of 258.89 g/mol. Its IUPAC name is (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane
PubChem CID59341505
Molecular FormulaC7H11ClS4
Molecular Weight258.89 g/mol
Exact Mass257.94
IUPAC Name(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane
SMILESC[C@@H]1CS[C@@]2(SC[C@@H](CCl)S2)S1
InChIInChI=1S/C7H11ClS4/c1-5-3-9-7(11-5)10-4-6(2-8)12-7/h5-6H,2-4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyVHQDPIVKLMRSRO-FSDSQADBSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.89
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
CID 153325945
S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate
CID 59341518
(2S)-2-(chloromethyl)thiirane
CID 7157115
S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
CID 59341508
2-ethyl-4-methyl-2-phenyl-1,3-dithiolane
CID 121011199
2-(chloromethyl)-1,4-dithiane
CID 14743132
2-(chloromethyl)-6-methyl-5-thiaspiro[2.4]heptane
CID 81358215
2-amino-3-(chloromethyl)-3,4,4,5-tetramethylthiolane-2-thiol
CID 87421820
4,12-dimethyl-2,5,6,8,10,11,14,15-octathiatricyclo[7.5.2.01,7]hexadecane
CID 22621476
3-(chloromethyl)-2-methylazetidine
CID 178088265
4,9-dimethyl-1,2,5,8,11,12-hexathiaspiro[5.6]dodecane
CID 18624302
trans-(1R,2S)-1-(chloromethyl)-2-methylcyclobutane
CID 55302290

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane?
The IUPAC name of (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane (CID 59341505) is (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane.
What is the SMILES notation for (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane?
The canonical SMILES for (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane is C[C@@H]1CS[C@@]2(SC[C@@H](CCl)S2)S1.
What is the InChIKey of (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane?
The InChIKey is VHQDPIVKLMRSRO-FSDSQADBSA-N. The full InChI is InChI=1S/C7H11ClS4/c1-5-3-9-7(11-5)10-4-6(2-8)12-7/h5-6H,2-4H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane?
(3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane has a molecular weight of 258.89 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R)-3-(chloromethyl)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonane is sourced from PubChem (CID 59341505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).