(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene

C19H34S — CID 58783150

IUPAC(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
SMILESC[C@H](CCSC(C)(C)C)C1=CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C19H34S/c1-14-8-7-12-19(6)16(14)9-10-17(19)15(2)11-13-20-18(3,4)5/h10,14-16H,7-9,11-13H2,1-6H3/t14-,15+,16-,19-/m0/s1
InChIKeyBFVVMHDAQKVQKG-RCJHGTSTSA-N
MW294.55 g/mol
LogP6.32
Rot. Bonds4

About (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene

(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene (PubChem CID 58783150) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
PubChem CID58783150
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
SMILESC[C@H](CCSC(C)(C)C)C1=CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C19H34S/c1-14-8-7-12-19(6)16(14)9-10-17(19)15(2)11-13-20-18(3,4)5/h10,14-16H,7-9,11-13H2,1-6H3/t14-,15+,16-,19-/m0/s1
InChIKeyBFVVMHDAQKVQKG-RCJHGTSTSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene?
The IUPAC name of (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene (CID 58783150) is (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene?
The canonical SMILES for (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene is C[C@H](CCSC(C)(C)C)C1=CC[C@H]2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene?
The InChIKey is BFVVMHDAQKVQKG-RCJHGTSTSA-N. The full InChI is InChI=1S/C19H34S/c1-14-8-7-12-19(6)16(14)9-10-17(19)15(2)11-13-20-18(3,4)5/h10,14-16H,7-9,11-13H2,1-6H3/t14-,15+,16-,19-/m0/s1.
What are the key properties of (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene?
(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene has a molecular weight of 294.55 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 58783150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).