2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol

C14H29NS — CID 97107617

IUPAC2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol
SMILESC[C@H]1CC[C@H](CCCCNCCS)[C@H](C)C1
InChIInChI=1S/C14H29NS/c1-12-6-7-14(13(2)11-12)5-3-4-8-15-9-10-16/h12-16H,3-11H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyPTFMBDDBSWDCKR-MJBXVCDLSA-N
MW243.46 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol

2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol (PubChem CID 97107617) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol.

Molecular Properties

Compound Name2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol
PubChem CID97107617
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol
SMILESC[C@H]1CC[C@H](CCCCNCCS)[C@H](C)C1
InChIInChI=1S/C14H29NS/c1-12-6-7-14(13(2)11-12)5-3-4-8-15-9-10-16/h12-16H,3-11H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyPTFMBDDBSWDCKR-MJBXVCDLSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol with MolForge

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Related Compounds

2-[4-[(1S,2S,5R)-2,5-dimethylcyclohexyl]butylamino]ethanethiol
CID 99945917
2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
CID 99867871
1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane
CID 21128133
2-[4-(3-methylcyclohexyl)butylamino]ethanethiol;sulfuric acid
CID 71435984
4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde
CID 88959788
2-[4-(2-methylcyclohexyl)butylamino]ethanol
CID 71071820
1-(4-butyl-3-methylcyclohexyl)-N-methylmethanamine
CID 89010871
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
4-[4-(2-methylcyclooctyl)butylamino]butan-1-ol
CID 71071401
4-cyclopropyl-N-propylbutan-1-amine
CID 57222613
2,3,5-trimethyl-1-propylcycloheptane
CID 123381227
N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
CID 58260275

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol?
The IUPAC name of 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol (CID 97107617) is 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol.
What is the SMILES notation for 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol?
The canonical SMILES for 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol is C[C@H]1CC[C@H](CCCCNCCS)[C@H](C)C1.
What is the InChIKey of 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol?
The InChIKey is PTFMBDDBSWDCKR-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H29NS/c1-12-6-7-14(13(2)11-12)5-3-4-8-15-9-10-16/h12-16H,3-11H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol?
2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol has a molecular weight of 243.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol is sourced from PubChem (CID 97107617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).