2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol

C13H22OS3 — CID 147557630

IUPAC2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
SMILESCC1(C2CC3CC2CC3SCCO)SCCS1
InChIInChI=1S/C13H22OS3/c1-13(16-4-5-17-13)11-7-10-6-9(11)8-12(10)15-3-2-14/h9-12,14H,2-8H2,1H3
InChIKeyFRZLEEZEEASDDQ-UHFFFAOYSA-N
MW290.52 g/mol
LogP3.32
Rot. Bonds4

About 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol

2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol (PubChem CID 147557630) has the molecular formula C13H22OS3 and a molecular weight of 290.52 g/mol. Its IUPAC name is 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
PubChem CID147557630
Molecular FormulaC13H22OS3
Molecular Weight290.52 g/mol
Exact Mass290.08
IUPAC Name2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
SMILESCC1(C2CC3CC2CC3SCCO)SCCS1
InChIInChI=1S/C13H22OS3/c1-13(16-4-5-17-13)11-7-10-6-9(11)8-12(10)15-3-2-14/h9-12,14H,2-8H2,1H3
InChIKeyFRZLEEZEEASDDQ-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol with MolForge

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Related Compounds

2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane
CID 88552883
(1R,3S,5R,7S)-2-methyltricyclo[5.1.0.03,5]octan-2-ol
CID 10011966
2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol
CID 79847782
2,5-diethyl-3-(2-methyl-1,3-dithiolan-2-yl)oxolane
CID 58210289
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
CID 6572867
2-(2-hydroxyethylsulfanyl)cyclopentan-1-ol
CID 60884188
2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane
CID 58210266
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-ol
CID 130708552
(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde
CID 175079897
2-(3-hydroxypropylsulfanyl)-4-methylcyclohexane-1-carbonitrile
CID 66113401
3-(2-hydroxyethylsulfanyl)-4-methylpiperidin-4-ol
CID 130495487
2-[[4-methyl-1-(methylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl]ethanol
CID 113306152

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
The IUPAC name of 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol (CID 147557630) is 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
The canonical SMILES for 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol is CC1(C2CC3CC2CC3SCCO)SCCS1.
What is the InChIKey of 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
The InChIKey is FRZLEEZEEASDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS3/c1-13(16-4-5-17-13)11-7-10-6-9(11)8-12(10)15-3-2-14/h9-12,14H,2-8H2,1H3.
What are the key properties of 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol has a molecular weight of 290.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyl-1,3-dithiolan-2-yl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol is sourced from PubChem (CID 147557630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).