(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

C13H22OS2 — CID 10106590

IUPAC(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESC[C@]12CCCC[C@@H]1CC(O)C(C=C(S)S)C2
InChIInChI=1S/C13H22OS2/c1-13-5-3-2-4-10(13)7-11(14)9(8-13)6-12(15)16/h6,9-11,14-16H,2-5,7-8H2,1H3/t9?,10-,11?,13-/m1/s1
InChIKeySOHFDMUWNJIWQV-SPGNQXPMSA-N
MW258.45 g/mol
LogP3.65
Rot. Bonds1

About (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (PubChem CID 10106590) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
PubChem CID10106590
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESC[C@]12CCCC[C@@H]1CC(O)C(C=C(S)S)C2
InChIInChI=1S/C13H22OS2/c1-13-5-3-2-4-10(13)7-11(14)9(8-13)6-12(15)16/h6,9-11,14-16H,2-5,7-8H2,1H3/t9?,10-,11?,13-/m1/s1
InChIKeySOHFDMUWNJIWQV-SPGNQXPMSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
CID 130764332
7a-methyl-2-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-1H-inden-2-ol
CID 59331059
(1-methylcyclopentyl)cyclohexane
CID 13217819
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
(2R,4aR)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 169205575
(2R,6aS)-2-fluoro-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 170095403
(2R,4aR,8aR)-2-chloro-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 640677
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 45043725
4-(1-methylcyclopentyl)cyclohexan-1-ol
CID 69367175
(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 134905809
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
(8S)-7-hydroxy-8-methylbicyclo[5.2.0]nonane-8-carbaldehyde
CID 89295257

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The IUPAC name of (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (CID 10106590) is (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The canonical SMILES for (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is C[C@]12CCCC[C@@H]1CC(O)C(C=C(S)S)C2.
What is the InChIKey of (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The InChIKey is SOHFDMUWNJIWQV-SPGNQXPMSA-N. The full InChI is InChI=1S/C13H22OS2/c1-13-5-3-2-4-10(13)7-11(14)9(8-13)6-12(15)16/h6,9-11,14-16H,2-5,7-8H2,1H3/t9?,10-,11?,13-/m1/s1.
What are the key properties of (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol has a molecular weight of 258.45 g/mol, XLogP of 3.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 10106590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).