CID 21041169

C15H20NOS3- — CID 21041169

IUPAC—
SMILESCC(=O)C1(C)CN(Cc2ccccc2)CC1(C)[S-](=S)=S
InChIInChI=1S/C15H20NOS3/c1-12(17)14(2)10-16(11-15(14,3)20(18)19)9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3/q-1
InChIKeyNRHYNJCYFNPEQT-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.40
Rot. Bonds4

About CID 21041169

CID 21041169 (PubChem CID 21041169) has the molecular formula C15H20NOS3- and a molecular weight of 326.53 g/mol.

Molecular Properties

Compound NameCID 21041169
PubChem CID21041169
Molecular FormulaC15H20NOS3-
Molecular Weight326.53 g/mol
Exact Mass326.07
IUPAC Name—
SMILESCC(=O)C1(C)CN(Cc2ccccc2)CC1(C)[S-](=S)=S
InChIInChI=1S/C15H20NOS3/c1-12(17)14(2)10-16(11-15(14,3)20(18)19)9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3/q-1
InChIKeyNRHYNJCYFNPEQT-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
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4-benzyl-1-methylpiperazine-2,2,6,6-tetrol
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(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
CID 98080696
1-benzyl-3-methyl-3-(3-oxobutyl)piperidin-4-one
CID 67096752
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
3-benzoyl-1-benzylazetidine-3-carboxylic acid
CID 150018898
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
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N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
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1-benzyl-3-chloro-3-ethylazetidine
CID 135395939

Frequently Asked Questions

What is the IUPAC name of CID 21041169?
The IUPAC name of CID 21041169 (CID 21041169) is not available.
What is the SMILES notation for CID 21041169?
The canonical SMILES for CID 21041169 is CC(=O)C1(C)CN(Cc2ccccc2)CC1(C)[S-](=S)=S.
What is the InChIKey of CID 21041169?
The InChIKey is NRHYNJCYFNPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NOS3/c1-12(17)14(2)10-16(11-15(14,3)20(18)19)9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3/q-1.
What are the key properties of CID 21041169?
CID 21041169 has a molecular weight of 326.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21041169 is sourced from PubChem (CID 21041169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).