8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol

C22H31NO3S2 — CID 155578788

IUPAC8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol
SMILESNC(=O)CC(O)(O)CCCCCSCc1ccccc1.SCc1ccccc1
InChIInChI=1S/C15H23NO3S.C7H8S/c16-14(17)11-15(18,19)9-5-2-6-10-20-12-13-7-3-1-4-8-13;8-6-7-4-2-1-3-5-7/h1,3-4,7-8,18-19H,2,5-6,9-12H2,(H2,16,17);1-5,8H,6H2
InChIKeyGHPGVLZCBLKLSI-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.15
Rot. Bonds11

About 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol

8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol (PubChem CID 155578788) has the molecular formula C22H31NO3S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol.

Molecular Properties

Compound Name8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol
PubChem CID155578788
Molecular FormulaC22H31NO3S2
Molecular Weight421.63 g/mol
Exact Mass421.17
IUPAC Name8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol
SMILESNC(=O)CC(O)(O)CCCCCSCc1ccccc1.SCc1ccccc1
InChIInChI=1S/C15H23NO3S.C7H8S/c16-14(17)11-15(18,19)9-5-2-6-10-20-12-13-7-3-1-4-8-13;8-6-7-4-2-1-3-5-7/h1,3-4,7-8,18-19H,2,5-6,9-12H2,(H2,16,17);1-5,8H,6H2
InChIKeyGHPGVLZCBLKLSI-UHFFFAOYSA-N
XLogP4.15
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917603
6-(3-Amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoic acid
CID 25063067
6,8-Bis(benzylsulfanyl)octanamide
CID 56947517
1-Carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid
CID 57088919
(2S)-2-(1-hydroxy-2-phenylethyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385602
(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide
CID 145385619
(2R)-2-(1-hydroxy-2-phenylethyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385646
CID 155578759
CID 155578759
6,8-Bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide
CID 169316134
2-(1-Amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid
CID 55130647
CID 155578760
CID 155578760
8-Benzylsulfanyl-3,3-dihydroxyoctanamide
CID 155578789

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol?
The IUPAC name of 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol (CID 155578788) is 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol.
What is the SMILES notation for 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol?
The canonical SMILES for 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol is NC(=O)CC(O)(O)CCCCCSCc1ccccc1.SCc1ccccc1.
What is the InChIKey of 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol?
The InChIKey is GHPGVLZCBLKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S.C7H8S/c16-14(17)11-15(18,19)9-5-2-6-10-20-12-13-7-3-1-4-8-13;8-6-7-4-2-1-3-5-7/h1,3-4,7-8,18-19H,2,5-6,9-12H2,(H2,16,17);1-5,8H,6H2.
What are the key properties of 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol?
8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol has a molecular weight of 421.63 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol is sourced from PubChem (CID 155578788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).