3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane

C14H22S2 — CID 172692298

IUPAC3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane
SMILESC(CC1CCC2SC2C1)C1CCC2SC2C1
InChIInChI=1S/C14H22S2/c1(9-3-5-11-13(7-9)15-11)2-10-4-6-12-14(8-10)16-12/h9-14H,1-8H2
InChIKeyBVNYKPWQMKYPBG-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.33
Rot. Bonds3

About 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane

3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane (PubChem CID 172692298) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane
PubChem CID172692298
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane
SMILESC(CC1CCC2SC2C1)C1CCC2SC2C1
InChIInChI=1S/C14H22S2/c1(9-3-5-11-13(7-9)15-11)2-10-4-6-12-14(8-10)16-12/h9-14H,1-8H2
InChIKeyBVNYKPWQMKYPBG-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

trimethoxy-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 54306465
bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate
CID 144517445
3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane
CID 21053249
2-cyclopropylethylcyclopropane;ethene
CID 174963089
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
(1S,3R,8R)-9-thiabicyclo[6.1.0]nonan-3-ol
CID 100917491
[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
CID 122453839
2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
CID 83872167
2-(8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 79614840
5-(2-cyclopropylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 130900561
1-chloro-3-(2-cyclohexylethyl)cyclohexane
CID 54510077
3-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 126844570

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane (CID 172692298) is 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane is C(CC1CCC2SC2C1)C1CCC2SC2C1.
What is the InChIKey of 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane?
The InChIKey is BVNYKPWQMKYPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1(9-3-5-11-13(7-9)15-11)2-10-4-6-12-14(8-10)16-12/h9-14H,1-8H2.
What are the key properties of 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane?
3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane has a molecular weight of 254.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-thiabicyclo[4.1.0]heptan-3-yl)ethyl]-7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 172692298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).