3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol

C31H37ClN4O2S3 — CID 3817570

IUPAC3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
SMILESCCCCCCCCCCCCSc1c(O)cc(Sc2nnnn2-c2ccccc2)c(O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN4O2S3/c1-2-3-4-5-6-7-8-9-10-14-21-39-29-26(37)22-27(28(38)30(29)40-25-19-17-23(32)18-20-25)41-31-33-34-35-36(31)24-15-12-11-13-16-24/h11-13,15-20,22,37-38H,2-10,14,21H2,1H3
InChIKeyDFEMBCDNSOJVTO-UHFFFAOYSA-N
MW629.32 g/mol
LogP10.04
Rot. Bonds17

About 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol

3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol (PubChem CID 3817570) has the molecular formula C31H37ClN4O2S3 and a molecular weight of 629.32 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
PubChem CID3817570
Molecular FormulaC31H37ClN4O2S3
Molecular Weight629.32 g/mol
Exact Mass628.18
IUPAC Name3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
SMILESCCCCCCCCCCCCSc1c(O)cc(Sc2nnnn2-c2ccccc2)c(O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN4O2S3/c1-2-3-4-5-6-7-8-9-10-14-21-39-29-26(37)22-27(28(38)30(29)40-25-19-17-23(32)18-20-25)41-31-33-34-35-36(31)24-15-12-11-13-16-24/h11-13,15-20,22,37-38H,2-10,14,21H2,1H3
InChIKeyDFEMBCDNSOJVTO-UHFFFAOYSA-N
XLogP10.04
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.32
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135800648
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 63081126
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135626882
N-(4-chlorophenyl)-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]carbamate
CID 22305422
1-(2-methylpropyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 17449592
2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate
CID 54114437
4-[5-[1-(4-chlorophenyl)propylsulfanyl]tetrazol-1-yl]phenol
CID 60591812

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol (CID 3817570) is 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol is CCCCCCCCCCCCSc1c(O)cc(Sc2nnnn2-c2ccccc2)c(O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The InChIKey is DFEMBCDNSOJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O2S3/c1-2-3-4-5-6-7-8-9-10-14-21-39-29-26(37)22-27(28(38)30(29)40-25-19-17-23(32)18-20-25)41-31-33-34-35-36(31)24-15-12-11-13-16-24/h11-13,15-20,22,37-38H,2-10,14,21H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol has a molecular weight of 629.32 g/mol, XLogP of 10.04, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol is sourced from PubChem (CID 3817570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).