2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid

C13H29NO4S2 — CID 71435984

IUPAC2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid
SMILESCC1CCCC(CCCCNCCS)C1.O=S(=O)(O)O
InChIInChI=1S/C13H27NS.H2O4S/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-15;1-5(2,3)4/h12-15H,2-11H2,1H3;(H2,1,2,3,4)
InChIKeyAHWTYIYMDRJOOE-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.85
Rot. Bonds7

About 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid

2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid (PubChem CID 71435984) has the molecular formula C13H29NO4S2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid.

Molecular Properties

Compound Name2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid
PubChem CID71435984
Molecular FormulaC13H29NO4S2
Molecular Weight327.51 g/mol
Exact Mass327.15
IUPAC Name2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid
SMILESCC1CCCC(CCCCNCCS)C1.O=S(=O)(O)O
InChIInChI=1S/C13H27NS.H2O4S/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-15;1-5(2,3)4/h12-15H,2-11H2,1H3;(H2,1,2,3,4)
InChIKeyAHWTYIYMDRJOOE-UHFFFAOYSA-N
XLogP2.85
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.85
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-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
CID 99867871
2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butylamino]ethanethiol;sulfuric acid
CID 91799099
2-[4-[(1S,2S,5R)-2,5-dimethylcyclohexyl]butylamino]ethanethiol
CID 99945917
4-[(3-methylcyclohexyl)methylamino]butan-1-ol
CID 106840660
2-ethylsulfonyl-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 103710561
2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol
CID 97107617
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
(2S)-1-[2-(3-methylcyclohexyl)ethylamino]propan-2-ol
CID 106932149
cis-(1R,3S)-1-methyl-3-propylcyclohexane
CID 154071124
2,2-dimethyl-6-[2-(3-methylcyclohexyl)ethylamino]hexanenitrile
CID 106709352
ethane;N-ethyl-2-[(1S)-3-methylcyclohexyl]ethanamine
CID 145095472

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid?
The IUPAC name of 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid (CID 71435984) is 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid.
What is the SMILES notation for 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid?
The canonical SMILES for 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid is CC1CCCC(CCCCNCCS)C1.O=S(=O)(O)O.
What is the InChIKey of 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid?
The InChIKey is AHWTYIYMDRJOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS.H2O4S/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-15;1-5(2,3)4/h12-15H,2-11H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid?
2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid has a molecular weight of 327.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid is sourced from PubChem (CID 71435984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).