1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane

C13H25BrOS — CID 65009876

IUPAC1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane
SMILESCOCCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrOS/c1-15-9-6-10-16-12-13(11-14)7-4-2-3-5-8-13/h2-12H2,1H3
InChIKeyBDFAUNMQOGNCDX-UHFFFAOYSA-N
MW309.31 g/mol
LogP4.49
Rot. Bonds7

About 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane

1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane (PubChem CID 65009876) has the molecular formula C13H25BrOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane
PubChem CID65009876
Molecular FormulaC13H25BrOS
Molecular Weight309.31 g/mol
Exact Mass308.08
IUPAC Name1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane
SMILESCOCCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrOS/c1-15-9-6-10-16-12-13(11-14)7-4-2-3-5-8-13/h2-12H2,1H3
InChIKeyBDFAUNMQOGNCDX-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cyclohexane
CID 65001756
1-(Bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane
CID 65002408
4-(Bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane
CID 65005019
1-(Bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cycloheptane
CID 65005411
1-(Bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cycloheptane
CID 65005703
4-(Bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
CID 65006340
1-(Bromomethyl)-1-(butylsulfanylmethyl)cycloheptane
CID 65010068
1-(Bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane
CID 65010119
1-(Bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane
CID 65010459
1-(Bromomethyl)-1-(tert-butylsulfanylmethyl)cycloheptane
CID 65010460
1-(Bromomethyl)-1-(propylsulfanylmethyl)cycloheptane
CID 65010506
1-(Bromomethyl)-1-(butan-2-ylsulfanylmethyl)cycloheptane
CID 65010507

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane (CID 65009876) is 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane is COCCCSCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane?
The InChIKey is BDFAUNMQOGNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrOS/c1-15-9-6-10-16-12-13(11-14)7-4-2-3-5-8-13/h2-12H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane?
1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane has a molecular weight of 309.31 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane is sourced from PubChem (CID 65009876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).