(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one

C20H28OS — CID 11609386

IUPAC(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one
SMILESCC(C)[C@H]1CCC(=O)[C@@]2(CCCC2CSc2ccccc2)C1
InChIInChI=1S/C20H28OS/c1-15(2)16-10-11-19(21)20(13-16)12-6-7-17(20)14-22-18-8-4-3-5-9-18/h3-5,8-9,15-17H,6-7,10-14H2,1-2H3/t16-,17?,20-/m0/s1
InChIKeyHCARBTPOQDCWOJ-CGOHPFHYSA-N
MW316.51 g/mol
LogP5.59
Rot. Bonds4

About (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one

(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one (PubChem CID 11609386) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one.

Molecular Properties

Compound Name(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one
PubChem CID11609386
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one
SMILESCC(C)[C@H]1CCC(=O)[C@@]2(CCCC2CSc2ccccc2)C1
InChIInChI=1S/C20H28OS/c1-15(2)16-10-11-19(21)20(13-16)12-6-7-17(20)14-22-18-8-4-3-5-9-18/h3-5,8-9,15-17H,6-7,10-14H2,1-2H3/t16-,17?,20-/m0/s1
InChIKeyHCARBTPOQDCWOJ-CGOHPFHYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one?
The IUPAC name of (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one (CID 11609386) is (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one.
What is the SMILES notation for (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one?
The canonical SMILES for (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one is CC(C)[C@H]1CCC(=O)[C@@]2(CCCC2CSc2ccccc2)C1.
What is the InChIKey of (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one?
The InChIKey is HCARBTPOQDCWOJ-CGOHPFHYSA-N. The full InChI is InChI=1S/C20H28OS/c1-15(2)16-10-11-19(21)20(13-16)12-6-7-17(20)14-22-18-8-4-3-5-9-18/h3-5,8-9,15-17H,6-7,10-14H2,1-2H3/t16-,17?,20-/m0/s1.
What are the key properties of (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one?
(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one has a molecular weight of 316.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one is sourced from PubChem (CID 11609386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).