(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine

C14H22S2 — CID 134985998

IUPAC(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine
SMILESC[C@]12C=C3SCCCSC3C[C@@H]1CCCC2
InChIInChI=1S/C14H22S2/c1-14-6-3-2-5-11(14)9-12-13(10-14)16-8-4-7-15-12/h10-12H,2-9H2,1H3/t11-,12?,14-/m0/s1
InChIKeyADGAVUGFKILBNG-PSIKVXPXSA-N
MW254.46 g/mol
LogP4.71
Rot. Bonds

About (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine

(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine (PubChem CID 134985998) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine.

Molecular Properties

Compound Name(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine
PubChem CID134985998
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine
SMILESC[C@]12C=C3SCCCSC3C[C@@H]1CCCC2
InChIInChI=1S/C14H22S2/c1-14-6-3-2-5-11(14)9-12-13(10-14)16-8-4-7-15-12/h10-12H,2-9H2,1H3/t11-,12?,14-/m0/s1
InChIKeyADGAVUGFKILBNG-PSIKVXPXSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
CID 46217590
CID 178270023
CID 178270023
3,3,12-Trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene
CID 10036434
(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,8-hexahydronaphthalene-4,2'-1,3-dithiolane]
CID 53254807
(4aR,8aR)-8a-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,2'-1,3-dithiolane]
CID 53254973

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine?
The IUPAC name of (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine (CID 134985998) is (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine.
What is the SMILES notation for (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine?
The canonical SMILES for (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine is C[C@]12C=C3SCCCSC3C[C@@H]1CCCC2.
What is the InChIKey of (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine?
The InChIKey is ADGAVUGFKILBNG-PSIKVXPXSA-N. The full InChI is InChI=1S/C14H22S2/c1-14-6-3-2-5-11(14)9-12-13(10-14)16-8-4-7-15-12/h10-12H,2-9H2,1H3/t11-,12?,14-/m0/s1.
What are the key properties of (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine?
(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine has a molecular weight of 254.46 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine is sourced from PubChem (CID 134985998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).