3-(1-chloro-4-methylpentan-2-yl)thiolane

C10H19ClS — CID 165443604

IUPAC3-(1-chloro-4-methylpentan-2-yl)thiolane
SMILESCC(C)CC(CCl)C1CCSC1
InChIInChI=1S/C10H19ClS/c1-8(2)5-10(6-11)9-3-4-12-7-9/h8-10H,3-7H2,1-2H3
InChIKeyQAWMYDVXGJNLKJ-UHFFFAOYSA-N
MW206.78 g/mol
LogP3.64
Rot. Bonds4

About 3-(1-chloro-4-methylpentan-2-yl)thiolane

3-(1-chloro-4-methylpentan-2-yl)thiolane (PubChem CID 165443604) has the molecular formula C10H19ClS and a molecular weight of 206.78 g/mol. Its IUPAC name is 3-(1-chloro-4-methylpentan-2-yl)thiolane.

Molecular Properties

Compound Name3-(1-chloro-4-methylpentan-2-yl)thiolane
PubChem CID165443604
Molecular FormulaC10H19ClS
Molecular Weight206.78 g/mol
Exact Mass206.09
IUPAC Name3-(1-chloro-4-methylpentan-2-yl)thiolane
SMILESCC(C)CC(CCl)C1CCSC1
InChIInChI=1S/C10H19ClS/c1-8(2)5-10(6-11)9-3-4-12-7-9/h8-10H,3-7H2,1-2H3
InChIKeyQAWMYDVXGJNLKJ-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(thiolan-3-yl)butan-1-amine
CID 105083374
2-(thiolan-3-yl)butan-1-amine
CID 82596112
[4-methyl-1-(thiolan-3-yl)pentyl]hydrazine
CID 105294315
3-(1-bromopropan-2-yl)thiolane
CID 165442425
3-(dimethylamino)-2-(thiolan-3-yl)propan-1-ol
CID 117237604
3-methoxy-2-(thiolan-3-yl)propan-1-ol
CID 117238022
4-fluoro-3-(thiolan-3-yl)butan-1-amine
CID 115015001
[2-propan-2-yloxy-1-(thiolan-3-yl)ethyl]hydrazine
CID 105323843
3-methylsulfonyl-2-(thiolan-3-yl)propan-1-ol
CID 117237716
N-ethyl-2-methyl-1-(thiolan-3-yl)propan-1-amine
CID 105078063
N-[1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105081992
(3S)-3-(2-methylpropyl)thiolane
CID 89392788

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-4-methylpentan-2-yl)thiolane?
The IUPAC name of 3-(1-chloro-4-methylpentan-2-yl)thiolane (CID 165443604) is 3-(1-chloro-4-methylpentan-2-yl)thiolane.
What is the SMILES notation for 3-(1-chloro-4-methylpentan-2-yl)thiolane?
The canonical SMILES for 3-(1-chloro-4-methylpentan-2-yl)thiolane is CC(C)CC(CCl)C1CCSC1.
What is the InChIKey of 3-(1-chloro-4-methylpentan-2-yl)thiolane?
The InChIKey is QAWMYDVXGJNLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClS/c1-8(2)5-10(6-11)9-3-4-12-7-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-(1-chloro-4-methylpentan-2-yl)thiolane?
3-(1-chloro-4-methylpentan-2-yl)thiolane has a molecular weight of 206.78 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-4-methylpentan-2-yl)thiolane is sourced from PubChem (CID 165443604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).