S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride

C19H30ClNOS — CID 3051008

IUPACS-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride
SMILESCCN(CC)CCSC(=O)C1(c2ccccc2)CCCCC1.Cl
InChIInChI=1S/C19H29NOS.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3;1H
InChIKeyXBCYMJKHJFSQQE-UHFFFAOYSA-N
MW355.98 g/mol
LogP4.91
Rot. Bonds7

About S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride

S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride (PubChem CID 3051008) has the molecular formula C19H30ClNOS and a molecular weight of 355.98 g/mol. Its IUPAC name is S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameS-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride
PubChem CID3051008
Molecular FormulaC19H30ClNOS
Molecular Weight355.98 g/mol
Exact Mass355.17
IUPAC NameS-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride
SMILESCCN(CC)CCSC(=O)C1(c2ccccc2)CCCCC1.Cl
InChIInChI=1S/C19H29NOS.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3;1H
InChIKeyXBCYMJKHJFSQQE-UHFFFAOYSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.98
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride?
The IUPAC name of S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride (CID 3051008) is S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride.
What is the SMILES notation for S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride?
The canonical SMILES for S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride is CCN(CC)CCSC(=O)C1(c2ccccc2)CCCCC1.Cl.
What is the InChIKey of S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride?
The InChIKey is XBCYMJKHJFSQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3;1H.
What are the key properties of S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride?
S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride has a molecular weight of 355.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate;hydrochloride is sourced from PubChem (CID 3051008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).