[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid

C11H14N2O4S — CID 88722075

IUPAC[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid
SMILESO=C(O)NC(CCS)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c14-11(15)12-9(5-6-18)7-8-1-3-10(4-2-8)13(16)17/h1-4,9,12,18H,5-7H2,(H,14,15)
InChIKeySWJKZNUQQTWRKE-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.09
Rot. Bonds6

About [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid

[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid (PubChem CID 88722075) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid
PubChem CID88722075
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid
SMILESO=C(O)NC(CCS)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c14-11(15)12-9(5-6-18)7-8-1-3-10(4-2-8)13(16)17/h1-4,9,12,18H,5-7H2,(H,14,15)
InChIKeySWJKZNUQQTWRKE-UHFFFAOYSA-N
XLogP2.09
TPSA92.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
CID 130300530
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
3-[(4-nitrophenyl)methyl]pentylcarbamic acid
CID 19895354
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid?
The IUPAC name of [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid (CID 88722075) is [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid is O=C(O)NC(CCS)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid?
The InChIKey is SWJKZNUQQTWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)12-9(5-6-18)7-8-1-3-10(4-2-8)13(16)17/h1-4,9,12,18H,5-7H2,(H,14,15).
What are the key properties of [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid?
[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid has a molecular weight of 270.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid is sourced from PubChem (CID 88722075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).