2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide

C10H18N2O3S — CID 59551220

IUPAC2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(C)[C@@H](CN1CCCS1(=O)=O)N=C=O
InChIInChI=1S/C10H18N2O3S/c1-10(2,3)9(11-8-13)7-12-5-4-6-16(12,14)15/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeySYZCHQKLKKBINZ-SECBINFHSA-N
MW246.33 g/mol
LogP0.77
Rot. Bonds3

About 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide

2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 59551220) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID59551220
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(C)[C@@H](CN1CCCS1(=O)=O)N=C=O
InChIInChI=1S/C10H18N2O3S/c1-10(2,3)9(11-8-13)7-12-5-4-6-16(12,14)15/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeySYZCHQKLKKBINZ-SECBINFHSA-N
XLogP0.77
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-3,3-dimethylbutyl)-1,2-thiazolidine 1,1-dioxide
CID 58573599
1-(1,1-dioxo-1,2-thiazolidin-2-yl)butan-2-ol
CID 115584238
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3,3-dimethylbutan-2-amine
CID 115752044
1-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-2-ol
CID 112560169
2-(3-bromo-2,2-dimethylpropyl)-1,2-thiazolidine 1,1-dioxide
CID 64995065
2-(4-methylpentyl)-1,2-thiazolidine 1,1-dioxide
CID 118931491
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbutan-2-ol
CID 79361203
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethylpentanenitrile
CID 65257590
(1,1-dioxo-1,2-thiazolidin-2-yl)methanol
CID 130129909
2-(2-methylpropyl)-1,2,5-thiadiazocane 1,1-dioxide
CID 117015213
2-(2-methylpropyl)-1,2,6-thiadiazocane 1,1-dioxide
CID 117015143
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-1-ol
CID 106145959

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide (CID 59551220) is 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide is CC(C)(C)[C@@H](CN1CCCS1(=O)=O)N=C=O.
What is the InChIKey of 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is SYZCHQKLKKBINZ-SECBINFHSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-10(2,3)9(11-8-13)7-12-5-4-6-16(12,14)15/h9H,4-7H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide?
2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 246.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-isocyanato-3,3-dimethylbutyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 59551220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).