[(2,3-dioctylphenyl)disulfanyl]carbamic acid

C23H39NO2S2 — CID 87984769

IUPAC[(2,3-dioctylphenyl)disulfanyl]carbamic acid
SMILESCCCCCCCCc1cccc(SSNC(=O)O)c1CCCCCCCC
InChIInChI=1S/C23H39NO2S2/c1-3-5-7-9-11-13-16-20-17-15-19-22(27-28-24-23(25)26)21(20)18-14-12-10-8-6-4-2/h15,17,19,24H,3-14,16,18H2,1-2H3,(H,25,26)
InChIKeyAIIXFOYJHPTTCR-UHFFFAOYSA-N
MW425.70 g/mol
LogP8.42
Rot. Bonds17

About [(2,3-dioctylphenyl)disulfanyl]carbamic acid

[(2,3-dioctylphenyl)disulfanyl]carbamic acid (PubChem CID 87984769) has the molecular formula C23H39NO2S2 and a molecular weight of 425.70 g/mol. Its IUPAC name is [(2,3-dioctylphenyl)disulfanyl]carbamic acid.

Molecular Properties

Compound Name[(2,3-dioctylphenyl)disulfanyl]carbamic acid
PubChem CID87984769
Molecular FormulaC23H39NO2S2
Molecular Weight425.70 g/mol
Exact Mass425.24
IUPAC Name[(2,3-dioctylphenyl)disulfanyl]carbamic acid
SMILESCCCCCCCCc1cccc(SSNC(=O)O)c1CCCCCCCC
InChIInChI=1S/C23H39NO2S2/c1-3-5-7-9-11-13-16-20-17-15-19-22(27-28-24-23(25)26)21(20)18-14-12-10-8-6-4-2/h15,17,19,24H,3-14,16,18H2,1-2H3,(H,25,26)
InChIKeyAIIXFOYJHPTTCR-UHFFFAOYSA-N
XLogP8.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)
CID 87878446
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CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
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CID 91050964
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CID 172861060

Frequently Asked Questions

What is the IUPAC name of [(2,3-dioctylphenyl)disulfanyl]carbamic acid?
The IUPAC name of [(2,3-dioctylphenyl)disulfanyl]carbamic acid (CID 87984769) is [(2,3-dioctylphenyl)disulfanyl]carbamic acid.
What is the SMILES notation for [(2,3-dioctylphenyl)disulfanyl]carbamic acid?
The canonical SMILES for [(2,3-dioctylphenyl)disulfanyl]carbamic acid is CCCCCCCCc1cccc(SSNC(=O)O)c1CCCCCCCC.
What is the InChIKey of [(2,3-dioctylphenyl)disulfanyl]carbamic acid?
The InChIKey is AIIXFOYJHPTTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2S2/c1-3-5-7-9-11-13-16-20-17-15-19-22(27-28-24-23(25)26)21(20)18-14-12-10-8-6-4-2/h15,17,19,24H,3-14,16,18H2,1-2H3,(H,25,26).
What are the key properties of [(2,3-dioctylphenyl)disulfanyl]carbamic acid?
[(2,3-dioctylphenyl)disulfanyl]carbamic acid has a molecular weight of 425.70 g/mol, XLogP of 8.42, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dioctylphenyl)disulfanyl]carbamic acid is sourced from PubChem (CID 87984769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).