2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid

C16H33NO4S2 — CID 91799099

IUPAC2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid
SMILESO=S(=O)(O)O.SCCNCCCCC1CCC2CCCCC2C1
InChIInChI=1S/C16H31NS.H2O4S/c18-12-11-17-10-4-3-5-14-8-9-15-6-1-2-7-16(15)13-14;1-5(2,3)4/h14-18H,1-13H2;(H2,1,2,3,4)
InChIKeyQMRZNANTLAPSIV-UHFFFAOYSA-N
MW367.58 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid

2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid (PubChem CID 91799099) has the molecular formula C16H33NO4S2 and a molecular weight of 367.58 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid.

Molecular Properties

Compound Name2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid
PubChem CID91799099
Molecular FormulaC16H33NO4S2
Molecular Weight367.58 g/mol
Exact Mass367.19
IUPAC Name2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid
SMILESO=S(=O)(O)O.SCCNCCCCC1CCC2CCCCC2C1
InChIInChI=1S/C16H31NS.H2O4S/c18-12-11-17-10-4-3-5-14-8-9-15-6-1-2-7-16(15)13-14;1-5(2,3)4/h14-18H,1-13H2;(H2,1,2,3,4)
InChIKeyQMRZNANTLAPSIV-UHFFFAOYSA-N
XLogP3.63
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid with MolForge

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Related Compounds

2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid
CID 71435984
2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
CID 99867871
5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)pentanoic acid
CID 90477996
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid
CID 157040286
2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid
CID 71436010
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)ethanamine
CID 83906617
cyclohexylcyclohexane;sulfuric acid
CID 67093853
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid?
The IUPAC name of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid (CID 91799099) is 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid.
What is the SMILES notation for 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid?
The canonical SMILES for 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid is O=S(=O)(O)O.SCCNCCCCC1CCC2CCCCC2C1.
What is the InChIKey of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid?
The InChIKey is QMRZNANTLAPSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS.H2O4S/c18-12-11-17-10-4-3-5-14-8-9-15-6-1-2-7-16(15)13-14;1-5(2,3)4/h14-18H,1-13H2;(H2,1,2,3,4).
What are the key properties of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid?
2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid has a molecular weight of 367.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid is sourced from PubChem (CID 91799099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).