3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide

C12H23ClO2S — CID 66036207

IUPAC3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide
SMILESCCCC(C)CC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23ClO2S/c1-3-4-10(2)7-12(8-13)11-5-6-16(14,15)9-11/h10-12H,3-9H2,1-2H3
InChIKeyIZRVPRXCUGSJCN-UHFFFAOYSA-N
MW266.83 g/mol
LogP3.10
Rot. Bonds6

About 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide

3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide (PubChem CID 66036207) has the molecular formula C12H23ClO2S and a molecular weight of 266.83 g/mol. Its IUPAC name is 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide
PubChem CID66036207
Molecular FormulaC12H23ClO2S
Molecular Weight266.83 g/mol
Exact Mass266.11
IUPAC Name3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide
SMILESCCCC(C)CC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23ClO2S/c1-3-4-10(2)7-12(8-13)11-5-6-16(14,15)9-11/h10-12H,3-9H2,1-2H3
InChIKeyIZRVPRXCUGSJCN-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.83
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
CID 62529457
3-[1-chloro-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033295
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
3-[1-chloro-4-(trifluoromethylsulfanyl)butan-2-yl]thiolane 1,1-dioxide
CID 116627920
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033517
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 115336853
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
1-(1,1-dioxothian-4-yl)butan-1-amine
CID 83048118
[1-(1,1-dioxothiolan-3-yl)-4-methylpentyl]hydrazine
CID 105258751
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide (CID 66036207) is 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide is CCCC(C)CC(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide?
The InChIKey is IZRVPRXCUGSJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO2S/c1-3-4-10(2)7-12(8-13)11-5-6-16(14,15)9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide?
3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide has a molecular weight of 266.83 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66036207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).