(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one

C10H10OS — CID 124785133

IUPAC(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@@H]2[C@@H]1[C@@H]3[C@H]42
InChIInChI=1S/C10H10OS/c11-8-6-2-1-3-5-4(2)7(8)10(5)12-9(3)6/h2-7,9-10H,1H2/t2-,3+,4-,5-,6-,7+,9-,10-/m0/s1
InChIKeyKBDSFBQJRJQXSF-LSICXYRUSA-N
MW178.26 g/mol
LogP1.18
Rot. Bonds

About (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one

(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one (PubChem CID 124785133) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one.

Molecular Properties

Compound Name(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
PubChem CID124785133
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@@H]2[C@@H]1[C@@H]3[C@H]42
InChIInChI=1S/C10H10OS/c11-8-6-2-1-3-5-4(2)7(8)10(5)12-9(3)6/h2-7,9-10H,1H2/t2-,3+,4-,5-,6-,7+,9-,10-/m0/s1
InChIKeyKBDSFBQJRJQXSF-LSICXYRUSA-N
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one with MolForge

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Related Compounds

(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
CID 100896530
(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 129463355
pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
CID 14639363
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185
(3R,7S)-tetracyclo[3.3.1.02,8.03,7]nonan-9-one
CID 100970015
(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one
CID 50908923
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 146031272
6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione
CID 123282373
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
(6Z,12S,14R)-pentacyclo[7.5.1.02,12.04,11.010,14]pentadec-6-ene-3,15-dione
CID 135038227

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one?
The IUPAC name of (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one (CID 124785133) is (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one.
What is the SMILES notation for (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one?
The canonical SMILES for (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one is O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@@H]2[C@@H]1[C@@H]3[C@H]42.
What is the InChIKey of (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one?
The InChIKey is KBDSFBQJRJQXSF-LSICXYRUSA-N. The full InChI is InChI=1S/C10H10OS/c11-8-6-2-1-3-5-4(2)7(8)10(5)12-9(3)6/h2-7,9-10H,1H2/t2-,3+,4-,5-,6-,7+,9-,10-/m0/s1.
What are the key properties of (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one?
(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one has a molecular weight of 178.26 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one is sourced from PubChem (CID 124785133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).