CID 155578738

C22H29BS2 — CID 155578738

IUPAC—
SMILES[B]C(CCC)CC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H29BS2/c1-2-9-21(23)16-22(25-18-20-12-7-4-8-13-20)14-15-24-17-19-10-5-3-6-11-19/h3-8,10-13,21-22H,2,9,14-18H2,1H3
InChIKeyAUQIOQHEGFJCNN-UHFFFAOYSA-N
MW368.42 g/mol
LogP6.76
Rot. Bonds12

About CID 155578738

CID 155578738 (PubChem CID 155578738) has the molecular formula C22H29BS2 and a molecular weight of 368.42 g/mol.

Molecular Properties

Compound NameCID 155578738
PubChem CID155578738
Molecular FormulaC22H29BS2
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name—
SMILES[B]C(CCC)CC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H29BS2/c1-2-9-21(23)16-22(25-18-20-12-7-4-8-13-20)14-15-24-17-19-10-5-3-6-11-19/h3-8,10-13,21-22H,2,9,14-18H2,1H3
InChIKeyAUQIOQHEGFJCNN-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfanylhexan-3-amine
CID 178163161
(2S)-2-benzylsulfanylpentan-1-amine
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(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
CID 155578753
CID 155578753
CID 155578780
CID 155578780
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599

Frequently Asked Questions

What is the IUPAC name of CID 155578738?
The IUPAC name of CID 155578738 (CID 155578738) is not available.
What is the SMILES notation for CID 155578738?
The canonical SMILES for CID 155578738 is [B]C(CCC)CC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of CID 155578738?
The InChIKey is AUQIOQHEGFJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BS2/c1-2-9-21(23)16-22(25-18-20-12-7-4-8-13-20)14-15-24-17-19-10-5-3-6-11-19/h3-8,10-13,21-22H,2,9,14-18H2,1H3.
What are the key properties of CID 155578738?
CID 155578738 has a molecular weight of 368.42 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578738 is sourced from PubChem (CID 155578738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).