[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid

C9H11NO2S2 — CID 88834702

IUPAC[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccccc1C(S)S
InChIInChI=1S/C9H11NO2S2/c11-9(12)10-5-6-3-1-2-4-7(6)8(13)14/h1-4,8,10,13-14H,5H2,(H,11,12)
InChIKeyOPDOMSIQNXMNDC-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.31
Rot. Bonds3

About [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid

[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid (PubChem CID 88834702) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid
PubChem CID88834702
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccccc1C(S)S
InChIInChI=1S/C9H11NO2S2/c11-9(12)10-5-6-3-1-2-4-7(6)8(13)14/h1-4,8,10,13-14H,5H2,(H,11,12)
InChIKeyOPDOMSIQNXMNDC-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
CID 175218190
(2-nitrophenyl)methylcarbamic acid
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[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid
CID 175543565
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
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2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
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N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide
CID 54257135
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
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N-[[2-(dimethylamino)phenyl]methyl]-2-methylpropanamide
CID 110470326
N-benzyl-2-methylpropanamide;methane
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N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
CID 145293797

Frequently Asked Questions

What is the IUPAC name of [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid?
The IUPAC name of [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid (CID 88834702) is [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid?
The canonical SMILES for [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid is O=C(O)NCc1ccccc1C(S)S.
What is the InChIKey of [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid?
The InChIKey is OPDOMSIQNXMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c11-9(12)10-5-6-3-1-2-4-7(6)8(13)14/h1-4,8,10,13-14H,5H2,(H,11,12).
What are the key properties of [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid?
[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid has a molecular weight of 229.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 88834702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).