(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene

C16H28S — CID 102573478

IUPAC(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCS[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C16H28S/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16-/m0/s1
InChIKeyFPFCSAMQKCPDGY-XRGAULLZSA-N
MW252.47 g/mol
LogP5.12
Rot. Bonds

About (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene

(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene (PubChem CID 102573478) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene.

Molecular Properties

Compound Name(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
PubChem CID102573478
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCS[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C16H28S/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16-/m0/s1
InChIKeyFPFCSAMQKCPDGY-XRGAULLZSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene?
The IUPAC name of (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene (CID 102573478) is (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene.
What is the SMILES notation for (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene?
The canonical SMILES for (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene is CC1(C)CCC[C@]2(C)[C@H]3CCS[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene?
The InChIKey is FPFCSAMQKCPDGY-XRGAULLZSA-N. The full InChI is InChI=1S/C16H28S/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16-/m0/s1.
What are the key properties of (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene?
(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene has a molecular weight of 252.47 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene is sourced from PubChem (CID 102573478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).