3-bromo-4-(3-methoxy-3-methylbutyl)thiolane

C10H19BrOS — CID 103036527

IUPAC3-bromo-4-(3-methoxy-3-methylbutyl)thiolane
SMILESCOC(C)(C)CCC1CSCC1Br
InChIInChI=1S/C10H19BrOS/c1-10(2,12-3)5-4-8-6-13-7-9(8)11/h8-9H,4-7H2,1-3H3
InChIKeyKYNHGBJWXNHACI-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds4

About 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane

3-bromo-4-(3-methoxy-3-methylbutyl)thiolane (PubChem CID 103036527) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(3-methoxy-3-methylbutyl)thiolane
PubChem CID103036527
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name3-bromo-4-(3-methoxy-3-methylbutyl)thiolane
SMILESCOC(C)(C)CCC1CSCC1Br
InChIInChI=1S/C10H19BrOS/c1-10(2,12-3)5-4-8-6-13-7-9(8)11/h8-9H,4-7H2,1-3H3
InChIKeyKYNHGBJWXNHACI-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.32
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

9-(3-Bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79922654
9-(3-Bromohexyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923037
9-(3-Bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923301
9-(3-Bromobutyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923666
9-(4-Bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924160
9-(3-Bromopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924286
9-(3-Bromobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 80075730
3-Bromo-4-(3-ethoxypropyl)thiolane
CID 83190536
3-Bromo-4-(3-methoxypropyl)thiolane
CID 83190962
2-[(4-Bromothiolan-3-yl)methyl]-5-methyloxolane
CID 103137436
3-Bromo-4-(2-methoxypropyl)thiolane
CID 104169038
3-Bromo-4-(4-methoxybutyl)thiolane
CID 104649070

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane?
The IUPAC name of 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane (CID 103036527) is 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane.
What is the SMILES notation for 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane?
The canonical SMILES for 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane is COC(C)(C)CCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane?
The InChIKey is KYNHGBJWXNHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-10(2,12-3)5-4-8-6-13-7-9(8)11/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane?
3-bromo-4-(3-methoxy-3-methylbutyl)thiolane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methoxy-3-methylbutyl)thiolane is sourced from PubChem (CID 103036527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).