(benzyldisulfanyl)methylbenzene;carbamic acid

C15H17NO2S2 — CID 159723781

IUPAC(benzyldisulfanyl)methylbenzene;carbamic acid
SMILESNC(=O)O.c1ccc(CSSCc2ccccc2)cc1
InChIInChI=1S/C14H14S2.CH3NO2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2;2H2,(H,3,4)
InChIKeyNAJIXKHGKOFZSN-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.39
Rot. Bonds5

About (benzyldisulfanyl)methylbenzene;carbamic acid

(benzyldisulfanyl)methylbenzene;carbamic acid (PubChem CID 159723781) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (benzyldisulfanyl)methylbenzene;carbamic acid.

Molecular Properties

Compound Name(benzyldisulfanyl)methylbenzene;carbamic acid
PubChem CID159723781
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name(benzyldisulfanyl)methylbenzene;carbamic acid
SMILESNC(=O)O.c1ccc(CSSCc2ccccc2)cc1
InChIInChI=1S/C14H14S2.CH3NO2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2;2H2,(H,3,4)
InChIKeyNAJIXKHGKOFZSN-UHFFFAOYSA-N
XLogP4.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.39
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'}

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Related Compounds

acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
2-(benzyldisulfanyl)ethylbenzene
CID 88836915
S-benzylsulfanyl methanethioate
CID 173425612
S-(4-benzylsulfanylphenyl) carbamothioate
CID 145451020
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
3-(benzyldisulfanyl)propanal
CID 21471211
trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
CID 175857354
2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid
CID 141072785
acetamide;deuterium monohydride;ethylsulfanylmethylbenzene;methanamine
CID 159954033
S-benzylthiohydroxylamine
CID 14664407
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
bis(benzylsulfanyl)carbamic acid
CID 18407492

Frequently Asked Questions

What is the IUPAC name of (benzyldisulfanyl)methylbenzene;carbamic acid?
The IUPAC name of (benzyldisulfanyl)methylbenzene;carbamic acid (CID 159723781) is (benzyldisulfanyl)methylbenzene;carbamic acid.
What is the SMILES notation for (benzyldisulfanyl)methylbenzene;carbamic acid?
The canonical SMILES for (benzyldisulfanyl)methylbenzene;carbamic acid is NC(=O)O.c1ccc(CSSCc2ccccc2)cc1.
What is the InChIKey of (benzyldisulfanyl)methylbenzene;carbamic acid?
The InChIKey is NAJIXKHGKOFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S2.CH3NO2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2;2H2,(H,3,4).
What are the key properties of (benzyldisulfanyl)methylbenzene;carbamic acid?
(benzyldisulfanyl)methylbenzene;carbamic acid has a molecular weight of 307.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzyldisulfanyl)methylbenzene;carbamic acid is sourced from PubChem (CID 159723781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).