(3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine

C9H21NOS — CID 163725635

IUPAC(3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine
SMILESCCSCC[C@@H](N)CCCOC
InChIInChI=1S/C9H21NOS/c1-3-12-8-6-9(10)5-4-7-11-2/h9H,3-8,10H2,1-2H3/t9-/m0/s1
InChIKeyKVHWAUNLUGPGSD-VIFPVBQESA-N
MW191.34 g/mol
LogP1.88
Rot. Bonds8

About (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine

(3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine (PubChem CID 163725635) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine.

Molecular Properties

Compound Name(3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine
PubChem CID163725635
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name(3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine
SMILESCCSCC[C@@H](N)CCCOC
InChIInChI=1S/C9H21NOS/c1-3-12-8-6-9(10)5-4-7-11-2/h9H,3-8,10H2,1-2H3/t9-/m0/s1
InChIKeyKVHWAUNLUGPGSD-VIFPVBQESA-N
XLogP1.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine?
The IUPAC name of (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine (CID 163725635) is (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine.
What is the SMILES notation for (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine?
The canonical SMILES for (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine is CCSCC[C@@H](N)CCCOC.
What is the InChIKey of (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine?
The InChIKey is KVHWAUNLUGPGSD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H21NOS/c1-3-12-8-6-9(10)5-4-7-11-2/h9H,3-8,10H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine?
(3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine has a molecular weight of 191.34 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfanyl-6-methoxyhexan-3-amine is sourced from PubChem (CID 163725635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).